2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

C26H30ClN7O3 — CID 118908083

IUPAC2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C26H30ClN7O3/c1-28-25(35)21-4-2-3-5-23(21)31-24-22(27)17-29-26(32-24)30-18-14-19(33-6-10-36-11-7-33)16-20(15-18)34-8-12-37-13-9-34/h2-5,14-17H,6-13H2,1H3,(H,28,35)(H2,29,30,31,32)
InChIKeyYUNOTOMZQZYBOM-UHFFFAOYSA-N
MW524.03 g/mol
LogP3.65
Rot. Bonds7

About 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118908083) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118908083
Molecular FormulaC26H30ClN7O3
Molecular Weight524.03 g/mol
Exact Mass523.21
IUPAC Name2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C26H30ClN7O3/c1-28-25(35)21-4-2-3-5-23(21)31-24-22(27)17-29-26(32-24)30-18-14-19(33-6-10-36-11-7-33)16-20(15-18)34-8-12-37-13-9-34/h2-5,14-17H,6-13H2,1H3,(H,28,35)(H2,29,30,31,32)
InChIKeyYUNOTOMZQZYBOM-UHFFFAOYSA-N
XLogP3.65
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 118908083) is 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is YUNOTOMZQZYBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3/c1-28-25(35)21-4-2-3-5-23(21)31-24-22(27)17-29-26(32-24)30-18-14-19(33-6-10-36-11-7-33)16-20(15-18)34-8-12-37-13-9-34/h2-5,14-17H,6-13H2,1H3,(H,28,35)(H2,29,30,31,32).
What are the key properties of 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 524.03 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118908083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).