methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C22H20ClFN4O2 — CID 58866042

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CC(C)(C)C2
InChIInChI=1S/C22H20ClFN4O2/c1-22(2)9-14-18(10-22)27-19(13-8-12(23)4-5-16(13)24)28-20(14)26-17-6-7-25-11-15(17)21(29)30-3/h4-8,11H,9-10H2,1-3H3,(H,25,26,27,28)
InChIKeyYFPWDIZLUKCSGN-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.99
Rot. Bonds4

About methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 58866042) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID58866042
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CC(C)(C)C2
InChIInChI=1S/C22H20ClFN4O2/c1-22(2)9-14-18(10-22)27-19(13-8-12(23)4-5-16(13)24)28-20(14)26-17-6-7-25-11-15(17)21(29)30-3/h4-8,11H,9-10H2,1-3H3,(H,25,26,27,28)
InChIKeyYFPWDIZLUKCSGN-UHFFFAOYSA-N
XLogP4.99
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 58866042) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CC(C)(C)C2.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is YFPWDIZLUKCSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-22(2)9-14-18(10-22)27-19(13-8-12(23)4-5-16(13)24)28-20(14)26-17-6-7-25-11-15(17)21(29)30-3/h4-8,11H,9-10H2,1-3H3,(H,25,26,27,28).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 426.88 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58866042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).