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7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one

C28H35ClFN5O — CID 159827542

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
SMILESCCC1(Cc2ccnc(C(C)C)c2-n2c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(F)c(Cl)nc32)CC1
InChIInChI=1S/C28H35ClFN5O/c1-6-28(10-11-28)14-19-9-12-31-22(16(2)3)23(19)35-26-20(13-21(30)24(29)32-26)25(33-27(35)36)34-15-17(4)7-8-18(34)5/h9,12-13,16-18H,6-8,10-11,14-15H2,1-5H3/t17-,18-/m0/s1
InChIKeyNNAPHLBFORCCNI-ROUUACIJSA-N
MW512.07 g/mol
LogP6.45
Rot. Bonds6

About 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one

7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 159827542) has the molecular formula C28H35ClFN5O and a molecular weight of 512.07 g/mol. Its IUPAC name is 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
PubChem CID159827542
Molecular FormulaC28H35ClFN5O
Molecular Weight512.07 g/mol
Exact Mass511.25
IUPAC Name7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
SMILESCCC1(Cc2ccnc(C(C)C)c2-n2c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(F)c(Cl)nc32)CC1
InChIInChI=1S/C28H35ClFN5O/c1-6-28(10-11-28)14-19-9-12-31-22(16(2)3)23(19)35-26-20(13-21(30)24(29)32-26)25(33-27(35)36)34-15-17(4)7-8-18(34)5/h9,12-13,16-18H,6-8,10-11,14-15H2,1-5H3/t17-,18-/m0/s1
InChIKeyNNAPHLBFORCCNI-ROUUACIJSA-N
XLogP6.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 159827542) is 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one is CCC1(Cc2ccnc(C(C)C)c2-n2c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(F)c(Cl)nc32)CC1.
What is the InChIKey of 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The InChIKey is NNAPHLBFORCCNI-ROUUACIJSA-N. The full InChI is InChI=1S/C28H35ClFN5O/c1-6-28(10-11-28)14-19-9-12-31-22(16(2)3)23(19)35-26-20(13-21(30)24(29)32-26)25(33-27(35)36)34-15-17(4)7-8-18(34)5/h9,12-13,16-18H,6-8,10-11,14-15H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 512.07 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 159827542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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