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

C29H27N9O3 — CID 67517056

IUPAC4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
SMILESCn1cc(-c2cnc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(N)=O)cc5)cc4)nc3c2)cn1
InChIInChI=1S/C29H27N9O3/c1-37-17-21(16-32-37)20-14-24-25(31-15-20)28(38-10-12-41-13-11-38)36-27(35-24)19-4-8-23(9-5-19)34-29(40)33-22-6-2-18(3-7-22)26(30)39/h2-9,14-17H,10-13H2,1H3,(H2,30,39)(H2,33,34,40)
InChIKeyBPJDOYRWBJGILS-UHFFFAOYSA-N
MW549.60 g/mol
LogP3.67
Rot. Bonds6

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

4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 67517056) has the molecular formula C29H27N9O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is 4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
PubChem CID67517056
Molecular FormulaC29H27N9O3
Molecular Weight549.60 g/mol
Exact Mass549.22
IUPAC Name4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
SMILESCn1cc(-c2cnc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(N)=O)cc5)cc4)nc3c2)cn1
InChIInChI=1S/C29H27N9O3/c1-37-17-21(16-32-37)20-14-24-25(31-15-20)28(38-10-12-41-13-11-38)36-27(35-24)19-4-8-23(9-5-19)34-29(40)33-22-6-2-18(3-7-22)26(30)39/h2-9,14-17H,10-13H2,1H3,(H2,30,39)(H2,33,34,40)
InChIKeyBPJDOYRWBJGILS-UHFFFAOYSA-N
XLogP3.67
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide?
The IUPAC name of 4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide (CID 67517056) is 4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide?
The canonical SMILES for 4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide is Cn1cc(-c2cnc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(N)=O)cc5)cc4)nc3c2)cn1.
What is the InChIKey of 4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide?
The InChIKey is BPJDOYRWBJGILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O3/c1-37-17-21(16-32-37)20-14-24-25(31-15-20)28(38-10-12-41-13-11-38)36-27(35-24)19-4-8-23(9-5-19)34-29(40)33-22-6-2-18(3-7-22)26(30)39/h2-9,14-17H,10-13H2,1H3,(H2,30,39)(H2,33,34,40).
What are the key properties of 4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide?
4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 549.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 67517056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).