[5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C26H26N8O2 — CID 169379363

IUPAC[5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1COc1ccc(C(C)C)cc1
InChIInChI=1S/C26H26N8O2/c1-14(2)15-4-7-18(8-5-15)36-12-17-10-16(6-9-20(17)35-3)23-21-22(29)19(11-27)24(30)33-25(21)34-26(32-23)31-13-28/h4-10,14,23H,12H2,1-3H3,(H6,29,30,31,32,33,34)
InChIKeyLOJKNTJIORGTAT-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.77
Rot. Bonds6

About [5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379363) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379363
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name[5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1COc1ccc(C(C)C)cc1
InChIInChI=1S/C26H26N8O2/c1-14(2)15-4-7-18(8-5-15)36-12-17-10-16(6-9-20(17)35-3)23-21-22(29)19(11-27)24(30)33-25(21)34-26(32-23)31-13-28/h4-10,14,23H,12H2,1-3H3,(H6,29,30,31,32,33,34)
InChIKeyLOJKNTJIORGTAT-UHFFFAOYSA-N
XLogP3.77
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.77
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-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379343
[5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379350
[5,7-diamino-6-cyano-4-(3-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
[5,7-diamino-6-cyano-4-(4-methoxy-3-phenylmethoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378606
[5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380322
[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-[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
2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 169379603
[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-[4-(3-cyanopropoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380487
[5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379712

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379363) is [5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1COc1ccc(C(C)C)cc1.
What is the InChIKey of [5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is LOJKNTJIORGTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-14(2)15-4-7-18(8-5-15)36-12-17-10-16(6-9-20(17)35-3)23-21-22(29)19(11-27)24(30)33-25(21)34-26(32-23)31-13-28/h4-10,14,23H,12H2,1-3H3,(H6,29,30,31,32,33,34).
What are the key properties of [5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 482.55 g/mol, XLogP of 3.77, 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-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).