2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile

C18H23N7O — CID 175907179

IUPAC2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
SMILESCC(C)Nc1nc(C#N)cc2cnc(NC3C[C@H]4COC[C@@H](C3)N4)nc12
InChIInChI=1S/C18H23N7O/c1-10(2)21-17-16-11(3-13(6-19)23-17)7-20-18(25-16)24-12-4-14-8-26-9-15(5-12)22-14/h3,7,10,12,14-15,22H,4-5,8-9H2,1-2H3,(H,21,23)(H,20,24,25)/t12?,14-,15+
InChIKeyUQRKFHUKMFERJJ-LQDVMPOASA-N
MW353.43 g/mol
LogP1.65
Rot. Bonds4

About 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile

2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile (PubChem CID 175907179) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
PubChem CID175907179
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
SMILESCC(C)Nc1nc(C#N)cc2cnc(NC3C[C@H]4COC[C@@H](C3)N4)nc12
InChIInChI=1S/C18H23N7O/c1-10(2)21-17-16-11(3-13(6-19)23-17)7-20-18(25-16)24-12-4-14-8-26-9-15(5-12)22-14/h3,7,10,12,14-15,22H,4-5,8-9H2,1-2H3,(H,21,23)(H,20,24,25)/t12?,14-,15+
InChIKeyUQRKFHUKMFERJJ-LQDVMPOASA-N
XLogP1.65
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile (CID 175907179) is 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile is CC(C)Nc1nc(C#N)cc2cnc(NC3C[C@H]4COC[C@@H](C3)N4)nc12.
What is the InChIKey of 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
The InChIKey is UQRKFHUKMFERJJ-LQDVMPOASA-N. The full InChI is InChI=1S/C18H23N7O/c1-10(2)21-17-16-11(3-13(6-19)23-17)7-20-18(25-16)24-12-4-14-8-26-9-15(5-12)22-14/h3,7,10,12,14-15,22H,4-5,8-9H2,1-2H3,(H,21,23)(H,20,24,25)/t12?,14-,15+.
What are the key properties of 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 175907179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).