1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine

C23H24ClN9S — CID 164860415

IUPAC1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CN(c2cnc3c(-c4ccc5nn(C)cc5c4Cl)[nH]nc3n2)C[C@@H]1c1nc(C)cs1
InChIInChI=1S/C23H24ClN9S/c1-12-11-34-23(27-12)15-10-33(8-13(15)6-25-2)18-7-26-21-20(29-30-22(21)28-18)14-4-5-17-16(19(14)24)9-32(3)31-17/h4-5,7,9,11,13,15,25H,6,8,10H2,1-3H3,(H,28,29,30)/t13-,15+/m1/s1
InChIKeyUUEPPNLGNGTUFA-HIFRSBDPSA-N
MW494.03 g/mol
LogP3.76
Rot. Bonds5

About 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine

1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 164860415) has the molecular formula C23H24ClN9S and a molecular weight of 494.03 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID164860415
Molecular FormulaC23H24ClN9S
Molecular Weight494.03 g/mol
Exact Mass493.16
IUPAC Name1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CN(c2cnc3c(-c4ccc5nn(C)cc5c4Cl)[nH]nc3n2)C[C@@H]1c1nc(C)cs1
InChIInChI=1S/C23H24ClN9S/c1-12-11-34-23(27-12)15-10-33(8-13(15)6-25-2)18-7-26-21-20(29-30-22(21)28-18)14-4-5-17-16(19(14)24)9-32(3)31-17/h4-5,7,9,11,13,15,25H,6,8,10H2,1-3H3,(H,28,29,30)/t13-,15+/m1/s1
InChIKeyUUEPPNLGNGTUFA-HIFRSBDPSA-N
XLogP3.76
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.03
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine (CID 164860415) is 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine is CNC[C@@H]1CN(c2cnc3c(-c4ccc5nn(C)cc5c4Cl)[nH]nc3n2)C[C@@H]1c1nc(C)cs1.
What is the InChIKey of 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is UUEPPNLGNGTUFA-HIFRSBDPSA-N. The full InChI is InChI=1S/C23H24ClN9S/c1-12-11-34-23(27-12)15-10-33(8-13(15)6-25-2)18-7-26-21-20(29-30-22(21)28-18)14-4-5-17-16(19(14)24)9-32(3)31-17/h4-5,7,9,11,13,15,25H,6,8,10H2,1-3H3,(H,28,29,30)/t13-,15+/m1/s1.
What are the key properties of 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine?
1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 494.03 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 164860415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).