N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide

C27H26F2N6O2 — CID 75276964

IUPACN-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide
SMILESCCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3ccc(NC(=O)C4CCNC4)c(F)c3)nc12
InChIInChI=1S/C27H26F2N6O2/c1-2-37-26-24-23(34-27(35-26)31-14-16-3-6-19(28)7-4-16)10-9-21(32-24)17-5-8-22(20(29)13-17)33-25(36)18-11-12-30-15-18/h3-10,13,18,30H,2,11-12,14-15H2,1H3,(H,33,36)(H,31,34,35)
InChIKeyYFVKHUZAAIGXJQ-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.53
Rot. Bonds8

About N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide

N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide (PubChem CID 75276964) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide
PubChem CID75276964
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC NameN-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide
SMILESCCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3ccc(NC(=O)C4CCNC4)c(F)c3)nc12
InChIInChI=1S/C27H26F2N6O2/c1-2-37-26-24-23(34-27(35-26)31-14-16-3-6-19(28)7-4-16)10-9-21(32-24)17-5-8-22(20(29)13-17)33-25(36)18-11-12-30-15-18/h3-10,13,18,30H,2,11-12,14-15H2,1H3,(H,33,36)(H,31,34,35)
InChIKeyYFVKHUZAAIGXJQ-UHFFFAOYSA-N
XLogP4.53
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide (CID 75276964) is N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide is CCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3ccc(NC(=O)C4CCNC4)c(F)c3)nc12.
What is the InChIKey of N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide?
The InChIKey is YFVKHUZAAIGXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-2-37-26-24-23(34-27(35-26)31-14-16-3-6-19(28)7-4-16)10-9-21(32-24)17-5-8-22(20(29)13-17)33-25(36)18-11-12-30-15-18/h3-10,13,18,30H,2,11-12,14-15H2,1H3,(H,33,36)(H,31,34,35).
What are the key properties of N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide?
N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 75276964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).