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

C24H29N9O — CID 169380187

IUPAC[5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccccc2OCCCCN2CCCCC2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C24H29N9O/c25-14-17-20(27)19-21(30-24(29-15-26)32-23(19)31-22(17)28)16-8-2-3-9-18(16)34-13-7-6-12-33-10-4-1-5-11-33/h2-3,8-9,21H,1,4-7,10-13H2,(H6,27,28,29,30,31,32)
InChIKeyRWSYPPJJFHPMAY-UHFFFAOYSA-N
MW459.56 g/mol
LogP2.70
Rot. Bonds7

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

[5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380187) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169380187
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name[5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccccc2OCCCCN2CCCCC2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C24H29N9O/c25-14-17-20(27)19-21(30-24(29-15-26)32-23(19)31-22(17)28)16-8-2-3-9-18(16)34-13-7-6-12-33-10-4-1-5-11-33/h2-3,8-9,21H,1,4-7,10-13H2,(H6,27,28,29,30,31,32)
InChIKeyRWSYPPJJFHPMAY-UHFFFAOYSA-N
XLogP2.70
TPSA161.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[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-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378995
[5,7-diamino-6-cyano-4-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378709
2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid
CID 169380019
[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379846
[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-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-[2-(2-fluorophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379386
[5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380470
[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-imidazol-1-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378899

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380187) is [5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccccc2OCCCCN2CCCCC2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is RWSYPPJJFHPMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O/c25-14-17-20(27)19-21(30-24(29-15-26)32-23(19)31-22(17)28)16-8-2-3-9-18(16)34-13-7-6-12-33-10-4-1-5-11-33/h2-3,8-9,21H,1,4-7,10-13H2,(H6,27,28,29,30,31,32).
What are the key properties of [5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 459.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).