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

C23H27N9O — CID 169379658

IUPAC[5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1CN1CCCC1
InChIInChI=1S/C23H27N9O/c1-2-9-33-17-6-5-14(10-15(17)12-32-7-3-4-8-32)20-18-19(26)16(11-24)21(27)30-22(18)31-23(29-20)28-13-25/h5-6,10,20H,2-4,7-9,12H2,1H3,(H6,26,27,28,29,30,31)
InChIKeyTZWFXCMCURVIEP-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.44
Rot. Bonds6

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

[5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379658) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379658
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name[5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1CN1CCCC1
InChIInChI=1S/C23H27N9O/c1-2-9-33-17-6-5-14(10-15(17)12-32-7-3-4-8-32)20-18-19(26)16(11-24)21(27)30-22(18)31-23(29-20)28-13-25/h5-6,10,20H,2-4,7-9,12H2,1H3,(H6,26,27,28,29,30,31)
InChIKeyTZWFXCMCURVIEP-UHFFFAOYSA-N
XLogP2.44
TPSA161.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379327
[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-(3-ethyl-4-prop-2-ynoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381430
[5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379031
[5,7-diamino-6-cyano-4-[3-fluoro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379125
[5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378751
[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-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379158
[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-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380187
[5,7-diamino-6-cyano-4-(3-propylsulfanylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379063
[5,7-diamino-4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381257

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [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) is [5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-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-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CCCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1CN1CCCC1.
What is the InChIKey of [5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is TZWFXCMCURVIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O/c1-2-9-33-17-6-5-14(10-15(17)12-32-7-3-4-8-32)20-18-19(26)16(11-24)21(27)30-22(18)31-23(29-20)28-13-25/h5-6,10,20H,2-4,7-9,12H2,1H3,(H6,26,27,28,29,30,31).
What are the key properties of [5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 445.53 g/mol, XLogP of 2.44, 6 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-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).