6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one

C30H28ClFN6O2 — CID 153292365

IUPAC6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@H]2C[C@H]21
InChIInChI=1S/C30H28ClFN6O2/c1-5-24(39)36-12-13-37(23-15-22(23)36)28-19-14-20(31)26(18-8-6-7-9-21(18)32)34-29(19)38(30(40)35-28)27-17(4)10-11-33-25(27)16(2)3/h5-11,14,16,22-23H,1,12-13,15H2,2-4H3/t22-,23+/m1/s1
InChIKeyCZSWZCAAFUBFFV-PKTZIBPZSA-N
MW559.05 g/mol
LogP5.04
Rot. Bonds5

About 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292365) has the molecular formula C30H28ClFN6O2 and a molecular weight of 559.05 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292365
Molecular FormulaC30H28ClFN6O2
Molecular Weight559.05 g/mol
Exact Mass558.19
IUPAC Name6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@H]2C[C@H]21
InChIInChI=1S/C30H28ClFN6O2/c1-5-24(39)36-12-13-37(23-15-22(23)36)28-19-14-20(31)26(18-8-6-7-9-21(18)32)34-29(19)38(30(40)35-28)27-17(4)10-11-33-25(27)16(2)3/h5-11,14,16,22-23H,1,12-13,15H2,2-4H3/t22-,23+/m1/s1
InChIKeyCZSWZCAAFUBFFV-PKTZIBPZSA-N
XLogP5.04
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.05
LogP ≤ 55.04
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-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one (CID 153292365) is 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@H]2C[C@H]21.
What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is CZSWZCAAFUBFFV-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H28ClFN6O2/c1-5-24(39)36-12-13-37(23-15-22(23)36)28-19-14-20(31)26(18-8-6-7-9-21(18)32)34-29(19)38(30(40)35-28)27-17(4)10-11-33-25(27)16(2)3/h5-11,14,16,22-23H,1,12-13,15H2,2-4H3/t22-,23+/m1/s1.
What are the key properties of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 559.05 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).