(4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone

C76H73N25O8 — CID 158428462

IUPAC(4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
SMILESCN1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1.C[C@@H]1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.C[C@H]1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.O=C(c1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCC1
InChIInChI=1S/C19H19N7O2.3C19H18N6O2/c1-25-7-9-26(10-8-25)19(27)16-13-5-4-12(11-15(13)28-24-16)21-18-17-14(22-23-18)3-2-6-20-17;2*1-11-6-8-25(10-11)19(26)16-13-5-4-12(9-15(13)27-24-16)21-18-17-14(22-23-18)3-2-7-20-17;26-19(25-9-2-1-3-10-25)16-13-7-6-12(11-15(13)27-24-16)21-18-17-14(22-23-18)5-4-8-20-17/h2-6,11H,7-10H2,1H3,(H2,21,22,23);2*2-5,7,9,11H,6,8,10H2,1H3,(H2,21,22,23);4-8,11H,1-3,9-10H2,(H2,21,22,23)/t;2*11-;/m.10./s1
InChIKeyHBIVAVUWXPVPMR-FUJJODQLSA-N
MW1464.59 g/mol
LogP12.35
Rot. Bonds12

About (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone

(4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone (PubChem CID 158428462) has the molecular formula C76H73N25O8 and a molecular weight of 1464.59 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
PubChem CID158428462
Molecular FormulaC76H73N25O8
Molecular Weight1464.59 g/mol
Exact Mass1463.61
IUPAC Name(4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
SMILESCN1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1.C[C@@H]1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.C[C@H]1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.O=C(c1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCC1
InChIInChI=1S/C19H19N7O2.3C19H18N6O2/c1-25-7-9-26(10-8-25)19(27)16-13-5-4-12(11-15(13)28-24-16)21-18-17-14(22-23-18)3-2-6-20-17;2*1-11-6-8-25(10-11)19(26)16-13-5-4-12(9-15(13)27-24-16)21-18-17-14(22-23-18)3-2-7-20-17;26-19(25-9-2-1-3-10-25)16-13-7-6-12(11-15(13)27-24-16)21-18-17-14(22-23-18)5-4-8-20-17/h2-6,11H,7-10H2,1H3,(H2,21,22,23);2*2-5,7,9,11H,6,8,10H2,1H3,(H2,21,22,23);4-8,11H,1-3,9-10H2,(H2,21,22,23)/t;2*11-;/m.10./s1
InChIKeyHBIVAVUWXPVPMR-FUJJODQLSA-N
XLogP12.35
TPSA403.00 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001464.59
LogP ≤ 512.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone (CID 158428462) is (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone is CN1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1.C[C@@H]1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.C[C@H]1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.O=C(c1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCCC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
The InChIKey is HBIVAVUWXPVPMR-FUJJODQLSA-N. The full InChI is InChI=1S/C19H19N7O2.3C19H18N6O2/c1-25-7-9-26(10-8-25)19(27)16-13-5-4-12(11-15(13)28-24-16)21-18-17-14(22-23-18)3-2-6-20-17;2*1-11-6-8-25(10-11)19(26)16-13-5-4-12(9-15(13)27-24-16)21-18-17-14(22-23-18)3-2-7-20-17;26-19(25-9-2-1-3-10-25)16-13-7-6-12(11-15(13)27-24-16)21-18-17-14(22-23-18)5-4-8-20-17/h2-6,11H,7-10H2,1H3,(H2,21,22,23);2*2-5,7,9,11H,6,8,10H2,1H3,(H2,21,22,23);4-8,11H,1-3,9-10H2,(H2,21,22,23)/t;2*11-;/m.10./s1.
What are the key properties of (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
(4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone has a molecular weight of 1464.59 g/mol, XLogP of 12.35, 12 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3R)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone;piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone is sourced from PubChem (CID 158428462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).