4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C23H31FN6O2 — CID 118734736

IUPAC4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(NC2CCCC2)n1
InChIInChI=1S/C23H31FN6O2/c1-30-11-9-17(10-12-30)27-22(31)15-7-8-19(20(13-15)32-2)28-23-25-14-18(24)21(29-23)26-16-5-3-4-6-16/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3,(H,27,31)(H2,25,26,28,29)
InChIKeyFRAYTYRDTFKQRS-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.55
Rot. Bonds7

About 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 118734736) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID118734736
Molecular FormulaC23H31FN6O2
Molecular Weight442.54 g/mol
Exact Mass442.25
IUPAC Name4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(NC2CCCC2)n1
InChIInChI=1S/C23H31FN6O2/c1-30-11-9-17(10-12-30)27-22(31)15-7-8-19(20(13-15)32-2)28-23-25-14-18(24)21(29-23)26-16-5-3-4-6-16/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3,(H,27,31)(H2,25,26,28,29)
InChIKeyFRAYTYRDTFKQRS-UHFFFAOYSA-N
XLogP3.55
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 118734736) is 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(NC2CCCC2)n1.
What is the InChIKey of 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is FRAYTYRDTFKQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-30-11-9-17(10-12-30)27-22(31)15-7-8-19(20(13-15)32-2)28-23-25-14-18(24)21(29-23)26-16-5-3-4-6-16/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3,(H,27,31)(H2,25,26,28,29).
What are the key properties of 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 442.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 118734736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).