N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide

C28H26F2N6O4 — CID 146283448

IUPACN-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(-c4ccc(C(=O)NC5CC5)nc4)nc3c(N3CCOCC3)n2)c1F
InChIInChI=1S/C28H26F2N6O4/c1-38-20-12-21(39-2)24(30)22(23(20)29)19-11-16-14-32-26(35-25(16)27(34-19)36-7-9-40-10-8-36)15-3-6-18(31-13-15)28(37)33-17-4-5-17/h3,6,11-14,17H,4-5,7-10H2,1-2H3,(H,33,37)
InChIKeyJVOBSGVWBFYSMG-UHFFFAOYSA-N
MW548.55 g/mol
LogP3.78
Rot. Bonds7

About N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide

N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 146283448) has the molecular formula C28H26F2N6O4 and a molecular weight of 548.55 g/mol. Its IUPAC name is N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID146283448
Molecular FormulaC28H26F2N6O4
Molecular Weight548.55 g/mol
Exact Mass548.20
IUPAC NameN-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(-c4ccc(C(=O)NC5CC5)nc4)nc3c(N3CCOCC3)n2)c1F
InChIInChI=1S/C28H26F2N6O4/c1-38-20-12-21(39-2)24(30)22(23(20)29)19-11-16-14-32-26(35-25(16)27(34-19)36-7-9-40-10-8-36)15-3-6-18(31-13-15)28(37)33-17-4-5-17/h3,6,11-14,17H,4-5,7-10H2,1-2H3,(H,33,37)
InChIKeyJVOBSGVWBFYSMG-UHFFFAOYSA-N
XLogP3.78
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide (CID 146283448) is N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide is COc1cc(OC)c(F)c(-c2cc3cnc(-c4ccc(C(=O)NC5CC5)nc4)nc3c(N3CCOCC3)n2)c1F.
What is the InChIKey of N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is JVOBSGVWBFYSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O4/c1-38-20-12-21(39-2)24(30)22(23(20)29)19-11-16-14-32-26(35-25(16)27(34-19)36-7-9-40-10-8-36)15-3-6-18(31-13-15)28(37)33-17-4-5-17/h3,6,11-14,17H,4-5,7-10H2,1-2H3,(H,33,37).
What are the key properties of N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide?
N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146283448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).