2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one

C50H48N14O7 — CID 158647146

IUPAC2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
SMILESO=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1.O=C1C=CC2=C(C1)NCN(C(=O)Cc1nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o1)C2.O=c1ccc2c([nH]1)CCNC2
InChIInChI=1S/C25H23N7O3.C17H15N5O3.C8H10N2O/c33-20-6-5-17-13-32(14-28-21(17)9-20)23(34)10-22-30-31-24(35-22)18-11-26-25(27-12-18)29-19-7-15-3-1-2-4-16(15)8-19;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;11-8-2-1-6-5-9-4-3-7(6)10-8/h1-6,11-12,19,28H,7-10,13-14H2,(H,26,27,29);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);1-2,9H,3-5H2,(H,10,11)
InChIKeyIBCKPOVBMDDHJX-UHFFFAOYSA-N
MW957.02 g/mol
LogP3.57
Rot. Bonds10

About 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one

2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one (PubChem CID 158647146) has the molecular formula C50H48N14O7 and a molecular weight of 957.02 g/mol. Its IUPAC name is 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
PubChem CID158647146
Molecular FormulaC50H48N14O7
Molecular Weight957.02 g/mol
Exact Mass956.38
IUPAC Name2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
SMILESO=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1.O=C1C=CC2=C(C1)NCN(C(=O)Cc1nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o1)C2.O=c1ccc2c([nH]1)CCNC2
InChIInChI=1S/C25H23N7O3.C17H15N5O3.C8H10N2O/c33-20-6-5-17-13-32(14-28-21(17)9-20)23(34)10-22-30-31-24(35-22)18-11-26-25(27-12-18)29-19-7-15-3-1-2-4-16(15)8-19;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;11-8-2-1-6-5-9-4-3-7(6)10-8/h1-6,11-12,19,28H,7-10,13-14H2,(H,26,27,29);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);1-2,9H,3-5H2,(H,10,11)
InChIKeyIBCKPOVBMDDHJX-UHFFFAOYSA-N
XLogP3.57
TPSA285.06 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.02
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
The IUPAC name of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one (CID 158647146) is 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one.
What is the SMILES notation for 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
The canonical SMILES for 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one is O=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1.O=C1C=CC2=C(C1)NCN(C(=O)Cc1nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o1)C2.O=c1ccc2c([nH]1)CCNC2.
What is the InChIKey of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
The InChIKey is IBCKPOVBMDDHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3.C17H15N5O3.C8H10N2O/c33-20-6-5-17-13-32(14-28-21(17)9-20)23(34)10-22-30-31-24(35-22)18-11-26-25(27-12-18)29-19-7-15-3-1-2-4-16(15)8-19;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;11-8-2-1-6-5-9-4-3-7(6)10-8/h1-6,11-12,19,28H,7-10,13-14H2,(H,26,27,29);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);1-2,9H,3-5H2,(H,10,11).
What are the key properties of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one has a molecular weight of 957.02 g/mol, XLogP of 3.57, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;3-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-1,2,4,8-tetrahydroquinazolin-7-one;5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one is sourced from PubChem (CID 158647146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).