N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide

C30H28FN9O3 — CID 67518286

IUPACN-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cnn(C)c5)cc4n3)cc2)c(F)c1
InChIInChI=1S/C30H28FN9O3/c1-18(41)34-23-7-8-25(24(31)14-23)37-30(42)35-22-5-3-19(4-6-22)28-36-26-13-20(21-16-33-39(2)17-21)15-32-27(26)29(38-28)40-9-11-43-12-10-40/h3-8,13-17H,9-12H2,1-2H3,(H,34,41)(H2,35,37,42)
InChIKeyHYMLLOSMUNKEIA-UHFFFAOYSA-N
MW581.61 g/mol
LogP4.67
Rot. Bonds6

About N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide

N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide (PubChem CID 67518286) has the molecular formula C30H28FN9O3 and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
PubChem CID67518286
Molecular FormulaC30H28FN9O3
Molecular Weight581.61 g/mol
Exact Mass581.23
IUPAC NameN-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cnn(C)c5)cc4n3)cc2)c(F)c1
InChIInChI=1S/C30H28FN9O3/c1-18(41)34-23-7-8-25(24(31)14-23)37-30(42)35-22-5-3-19(4-6-22)28-36-26-13-20(21-16-33-39(2)17-21)15-32-27(26)29(38-28)40-9-11-43-12-10-40/h3-8,13-17H,9-12H2,1-2H3,(H,34,41)(H2,35,37,42)
InChIKeyHYMLLOSMUNKEIA-UHFFFAOYSA-N
XLogP4.67
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
The IUPAC name of N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide (CID 67518286) is N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cnn(C)c5)cc4n3)cc2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
The InChIKey is HYMLLOSMUNKEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O3/c1-18(41)34-23-7-8-25(24(31)14-23)37-30(42)35-22-5-3-19(4-6-22)28-36-26-13-20(21-16-33-39(2)17-21)15-32-27(26)29(38-28)40-9-11-43-12-10-40/h3-8,13-17H,9-12H2,1-2H3,(H,34,41)(H2,35,37,42).
What are the key properties of N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide has a molecular weight of 581.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 67518286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).