4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol

C27H29N5O — CID 67002267

IUPAC4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol
SMILESNC1(c2ccc(-c3nc4nc(NCCCCO)ncc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C27H29N5O/c28-27(13-6-14-27)22-11-9-20(10-12-22)24-23(19-7-2-1-3-8-19)17-21-18-30-26(32-25(21)31-24)29-15-4-5-16-33/h1-3,7-12,17-18,33H,4-6,13-16,28H2,(H,29,30,31,32)
InChIKeyNFRDEWXHURYDQN-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.88
Rot. Bonds8

About 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol

4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol (PubChem CID 67002267) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol
PubChem CID67002267
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol
SMILESNC1(c2ccc(-c3nc4nc(NCCCCO)ncc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C27H29N5O/c28-27(13-6-14-27)22-11-9-20(10-12-22)24-23(19-7-2-1-3-8-19)17-21-18-30-26(32-25(21)31-24)29-15-4-5-16-33/h1-3,7-12,17-18,33H,4-6,13-16,28H2,(H,29,30,31,32)
InChIKeyNFRDEWXHURYDQN-UHFFFAOYSA-N
XLogP4.88
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol?
The IUPAC name of 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol (CID 67002267) is 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol is NC1(c2ccc(-c3nc4nc(NCCCCO)ncc4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol?
The InChIKey is NFRDEWXHURYDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c28-27(13-6-14-27)22-11-9-20(10-12-22)24-23(19-7-2-1-3-8-19)17-21-18-30-26(32-25(21)31-24)29-15-4-5-16-33/h1-3,7-12,17-18,33H,4-6,13-16,28H2,(H,29,30,31,32).
What are the key properties of 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol?
4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol has a molecular weight of 439.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 67002267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).