[5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C21H23N9 — CID 169378995

IUPAC[5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccccc2CN2CCCCC2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C21H23N9/c22-10-15-17(24)16-18(27-21(26-12-23)29-20(16)28-19(15)25)14-7-3-2-6-13(14)11-30-8-4-1-5-9-30/h2-3,6-7,18H,1,4-5,8-9,11H2,(H6,24,25,26,27,28,29)
InChIKeyONOZFRPPPZAAJY-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.05
Rot. Bonds3

About [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169378995) has the molecular formula C21H23N9 and a molecular weight of 401.48 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169378995
Molecular FormulaC21H23N9
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name[5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccccc2CN2CCCCC2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C21H23N9/c22-10-15-17(24)16-18(27-21(26-12-23)29-20(16)28-19(15)25)14-7-3-2-6-13(14)11-30-8-4-1-5-9-30/h2-3,6-7,18H,1,4-5,8-9,11H2,(H6,24,25,26,27,28,29)
InChIKeyONOZFRPPPZAAJY-UHFFFAOYSA-N
XLogP2.05
TPSA152.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[5,7-diamino-6-cyano-4-[2-[(dimethylamino)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380365
[5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380187
[5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379157
[5,7-diamino-6-cyano-4-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381419
[5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379658
[5,7-diamino-6-cyano-4-[2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380201
[5,7-diamino-6-cyano-4-[2-(2-fluorophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379386
[5,7-diamino-6-cyano-4-[4-(morpholin-4-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378966
[5,7-diamino-6-cyano-4-[2-(4-cyanophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379401
[5,7-diamino-6-cyano-4-(3-pyrrolidin-1-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379762
[5,7-diamino-6-cyano-4-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378709
[5,7-diamino-6-cyano-4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379158

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169378995) is [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccccc2CN2CCCCC2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is ONOZFRPPPZAAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9/c22-10-15-17(24)16-18(27-21(26-12-23)29-20(16)28-19(15)25)14-7-3-2-6-13(14)11-30-8-4-1-5-9-30/h2-3,6-7,18H,1,4-5,8-9,11H2,(H6,24,25,26,27,28,29).
What are the key properties of [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 401.48 g/mol, XLogP of 2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169378995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).