1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one

C34H52F2N6O — CID 126706045

IUPAC1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C34H52F2N6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(43)41-21-17-28(18-22-41)29-25-31(39-30-24-27(2)16-20-37-30)40-33(38-29)42-23-19-34(35,36)26-42/h16,20,24-25,28H,3-15,17-19,21-23,26H2,1-2H3,(H,37,38,39,40)
InChIKeyHJJHPASRUHBGFH-UHFFFAOYSA-N
MW598.83 g/mol
LogP8.57
Rot. Bonds17

About 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one

1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one (PubChem CID 126706045) has the molecular formula C34H52F2N6O and a molecular weight of 598.83 g/mol. Its IUPAC name is 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
PubChem CID126706045
Molecular FormulaC34H52F2N6O
Molecular Weight598.83 g/mol
Exact Mass598.42
IUPAC Name1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C34H52F2N6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(43)41-21-17-28(18-22-41)29-25-31(39-30-24-27(2)16-20-37-30)40-33(38-29)42-23-19-34(35,36)26-42/h16,20,24-25,28H,3-15,17-19,21-23,26H2,1-2H3,(H,37,38,39,40)
InChIKeyHJJHPASRUHBGFH-UHFFFAOYSA-N
XLogP8.57
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 58.57
H-Bond Donors ≤ 51
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 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The IUPAC name of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one (CID 126706045) is 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one.
What is the SMILES notation for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The canonical SMILES for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one is CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.
What is the InChIKey of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The InChIKey is HJJHPASRUHBGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52F2N6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(43)41-21-17-28(18-22-41)29-25-31(39-30-24-27(2)16-20-37-30)40-33(38-29)42-23-19-34(35,36)26-42/h16,20,24-25,28H,3-15,17-19,21-23,26H2,1-2H3,(H,37,38,39,40).
What are the key properties of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one has a molecular weight of 598.83 g/mol, XLogP of 8.57, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one is sourced from PubChem (CID 126706045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).