N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C27H38N6O — CID 59225303

IUPACN-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCN1CCC(c2ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cc2)CC1
InChIInChI=1S/C27H38N6O/c1-33-16-12-20(13-17-33)19-8-10-23(11-9-19)31-27-30-18-24(21-6-7-21)25(32-27)28-14-3-15-29-26(34)22-4-2-5-22/h8-11,18,20-22H,2-7,12-17H2,1H3,(H,29,34)(H2,28,30,31,32)
InChIKeyKDVSDCOOYFNFIM-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.63
Rot. Bonds10

About N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 59225303) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID59225303
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC NameN-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCN1CCC(c2ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cc2)CC1
InChIInChI=1S/C27H38N6O/c1-33-16-12-20(13-17-33)19-8-10-23(11-9-19)31-27-30-18-24(21-6-7-21)25(32-27)28-14-3-15-29-26(34)22-4-2-5-22/h8-11,18,20-22H,2-7,12-17H2,1H3,(H,29,34)(H2,28,30,31,32)
InChIKeyKDVSDCOOYFNFIM-UHFFFAOYSA-N
XLogP4.63
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.63
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 N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 59225303) is N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is CN1CCC(c2ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cc2)CC1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is KDVSDCOOYFNFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-33-16-12-20(13-17-33)19-8-10-23(11-9-19)31-27-30-18-24(21-6-7-21)25(32-27)28-14-3-15-29-26(34)22-4-2-5-22/h8-11,18,20-22H,2-7,12-17H2,1H3,(H,29,34)(H2,28,30,31,32).
What are the key properties of N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 462.64 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 59225303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).