6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C30H29Cl2FN6O2 — CID 147952118

IUPAC6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(Cl)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H29Cl2FN6O2/c1-6-24(40)37-14-18(5)38(15-17(37)4)28-20-13-22(32)26(19-9-7-8-10-23(19)33)35-29(20)39(30(41)36-28)27-21(31)11-12-34-25(27)16(2)3/h6-13,16-18H,1,14-15H2,2-5H3/t17-,18+/m1/s1
InChIKeyINUVZXIYQIHRQQ-MSOLQXFVSA-N
MW595.51 g/mol
LogP6.02
Rot. Bonds5

About 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 147952118) has the molecular formula C30H29Cl2FN6O2 and a molecular weight of 595.51 g/mol. Its IUPAC name is 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID147952118
Molecular FormulaC30H29Cl2FN6O2
Molecular Weight595.51 g/mol
Exact Mass594.17
IUPAC Name6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(Cl)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H29Cl2FN6O2/c1-6-24(40)37-14-18(5)38(15-17(37)4)28-20-13-22(32)26(19-9-7-8-10-23(19)33)35-29(20)39(30(41)36-28)27-21(31)11-12-34-25(27)16(2)3/h6-13,16-18H,1,14-15H2,2-5H3/t17-,18+/m1/s1
InChIKeyINUVZXIYQIHRQQ-MSOLQXFVSA-N
XLogP6.02
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 147952118) is 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(Cl)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is INUVZXIYQIHRQQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C30H29Cl2FN6O2/c1-6-24(40)37-14-18(5)38(15-17(37)4)28-20-13-22(32)26(19-9-7-8-10-23(19)33)35-29(20)39(30(41)36-28)27-21(31)11-12-34-25(27)16(2)3/h6-13,16-18H,1,14-15H2,2-5H3/t17-,18+/m1/s1.
What are the key properties of 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 595.51 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 147952118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).