6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

C26H31N7O3 — CID 175949202

IUPAC6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESNC(=O)c1cc(-c2ccc(CN3C4COCC3COC4)cc2)nc2c(N[C@H]3CCCNC3)ncnc12
InChIInChI=1S/C26H31N7O3/c27-25(34)21-8-22(32-24-23(21)29-15-30-26(24)31-18-2-1-7-28-9-18)17-5-3-16(4-6-17)10-33-19-11-35-13-20(33)14-36-12-19/h3-6,8,15,18-20,28H,1-2,7,9-14H2,(H2,27,34)(H,29,30,31)/t18-,19?,20?/m0/s1
InChIKeyASXPRXSTYXYVBC-HDYDNRTBSA-N
MW489.58 g/mol
LogP1.55
Rot. Bonds6

About 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 175949202) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID175949202
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESNC(=O)c1cc(-c2ccc(CN3C4COCC3COC4)cc2)nc2c(N[C@H]3CCCNC3)ncnc12
InChIInChI=1S/C26H31N7O3/c27-25(34)21-8-22(32-24-23(21)29-15-30-26(24)31-18-2-1-7-28-9-18)17-5-3-16(4-6-17)10-33-19-11-35-13-20(33)14-36-12-19/h3-6,8,15,18-20,28H,1-2,7,9-14H2,(H2,27,34)(H,29,30,31)/t18-,19?,20?/m0/s1
InChIKeyASXPRXSTYXYVBC-HDYDNRTBSA-N
XLogP1.55
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 175949202) is 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is NC(=O)c1cc(-c2ccc(CN3C4COCC3COC4)cc2)nc2c(N[C@H]3CCCNC3)ncnc12.
What is the InChIKey of 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is ASXPRXSTYXYVBC-HDYDNRTBSA-N. The full InChI is InChI=1S/C26H31N7O3/c27-25(34)21-8-22(32-24-23(21)29-15-30-26(24)31-18-2-1-7-28-9-18)17-5-3-16(4-6-17)10-33-19-11-35-13-20(33)14-36-12-19/h3-6,8,15,18-20,28H,1-2,7,9-14H2,(H2,27,34)(H,29,30,31)/t18-,19?,20?/m0/s1.
What are the key properties of 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-ylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 175949202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).