N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C26H37N7O — CID 59225349

IUPACN-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESO=C(NCCCNc1nc(Nc2ccc(CN3CCCCC3)nc2)ncc1C1CC1)C1CCC1
InChIInChI=1S/C26H37N7O/c34-25(20-6-4-7-20)28-13-5-12-27-24-23(19-8-9-19)17-30-26(32-24)31-21-10-11-22(29-16-21)18-33-14-2-1-3-15-33/h10-11,16-17,19-20H,1-9,12-15,18H2,(H,28,34)(H2,27,30,31,32)
InChIKeyYMKUQCYWRPVRGE-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.20
Rot. Bonds11

About N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 59225349) has the molecular formula C26H37N7O and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID59225349
Molecular FormulaC26H37N7O
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC NameN-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESO=C(NCCCNc1nc(Nc2ccc(CN3CCCCC3)nc2)ncc1C1CC1)C1CCC1
InChIInChI=1S/C26H37N7O/c34-25(20-6-4-7-20)28-13-5-12-27-24-23(19-8-9-19)17-30-26(32-24)31-21-10-11-22(29-16-21)18-33-14-2-1-3-15-33/h10-11,16-17,19-20H,1-9,12-15,18H2,(H,28,34)(H2,27,30,31,32)
InChIKeyYMKUQCYWRPVRGE-UHFFFAOYSA-N
XLogP4.20
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 59225349) is N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is O=C(NCCCNc1nc(Nc2ccc(CN3CCCCC3)nc2)ncc1C1CC1)C1CCC1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is YMKUQCYWRPVRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O/c34-25(20-6-4-7-20)28-13-5-12-27-24-23(19-8-9-19)17-30-26(32-24)31-21-10-11-22(29-16-21)18-33-14-2-1-3-15-33/h10-11,16-17,19-20H,1-9,12-15,18H2,(H,28,34)(H2,27,30,31,32).
What are the key properties of N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 463.63 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 59225349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).