6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

C23H25N7O3 — CID 169243197

IUPAC6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCC(O)(C#N)COc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)cc1
InChIInChI=1S/C23H25N7O3/c1-23(32,11-24)12-33-16-6-4-14(5-7-16)18-9-17(21(25)31)19-20(30-18)22(28-13-27-19)29-15-3-2-8-26-10-15/h4-7,9,13,15,26,32H,2-3,8,10,12H2,1H3,(H2,25,31)(H,27,28,29)/t15-,23?/m0/s1
InChIKeyBCYJDUWIKBBXPO-NGMICRHFSA-N
MW447.50 g/mol
LogP1.61
Rot. Bonds7

About 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 169243197) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID169243197
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCC(O)(C#N)COc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)cc1
InChIInChI=1S/C23H25N7O3/c1-23(32,11-24)12-33-16-6-4-14(5-7-16)18-9-17(21(25)31)19-20(30-18)22(28-13-27-19)29-15-3-2-8-26-10-15/h4-7,9,13,15,26,32H,2-3,8,10,12H2,1H3,(H2,25,31)(H,27,28,29)/t15-,23?/m0/s1
InChIKeyBCYJDUWIKBBXPO-NGMICRHFSA-N
XLogP1.61
TPSA159.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 169243197) is 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is CC(O)(C#N)COc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)cc1.
What is the InChIKey of 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is BCYJDUWIKBBXPO-NGMICRHFSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-23(32,11-24)12-33-16-6-4-14(5-7-16)18-9-17(21(25)31)19-20(30-18)22(28-13-27-19)29-15-3-2-8-26-10-15/h4-7,9,13,15,26,32H,2-3,8,10,12H2,1H3,(H2,25,31)(H,27,28,29)/t15-,23?/m0/s1.
What are the key properties of 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-cyano-2-hydroxypropoxy)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 169243197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).