7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C22H25ClFN5O2 — CID 158107250

IUPAC7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESCOc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C22H25ClFN5O2/c1-12(2)17-18(16(31-4)8-9-25-17)29-21-14(11-15(24)19(23)26-21)20(27-22(29)30)28-10-6-5-7-13(28)3/h8-9,11-13H,5-7,10H2,1-4H3/t13-/m0/s1
InChIKeyQSTXMAMXXGJSAO-ZDUSSCGKSA-N
MW445.93 g/mol
LogP4.48
Rot. Bonds4

About 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 158107250) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID158107250
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESCOc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C22H25ClFN5O2/c1-12(2)17-18(16(31-4)8-9-25-17)29-21-14(11-15(24)19(23)26-21)20(27-22(29)30)28-10-6-5-7-13(28)3/h8-9,11-13H,5-7,10H2,1-4H3/t13-/m0/s1
InChIKeyQSTXMAMXXGJSAO-ZDUSSCGKSA-N
XLogP4.48
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 158107250) is 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one is COc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(Cl)nc21.
What is the InChIKey of 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is QSTXMAMXXGJSAO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-12(2)17-18(16(31-4)8-9-25-17)29-21-14(11-15(24)19(23)26-21)20(27-22(29)30)28-10-6-5-7-13(28)3/h8-9,11-13H,5-7,10H2,1-4H3/t13-/m0/s1.
What are the key properties of 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 445.93 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 158107250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).