2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide

C26H27ClN6O4 — CID 155523032

IUPAC2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C26H27ClN6O4/c27-21-15-28-26(32-24(21)31-22-4-2-1-3-20(22)25(35)29-17-5-6-17)30-18-7-9-19(10-8-18)37-16-23(34)33-11-13-36-14-12-33/h1-4,7-10,15,17H,5-6,11-14,16H2,(H,29,35)(H2,28,30,31,32)
InChIKeyNHQIEUKVRYJWGO-UHFFFAOYSA-N
MW522.99 g/mol
LogP3.75
Rot. Bonds9

About 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide

2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide (PubChem CID 155523032) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
PubChem CID155523032
Molecular FormulaC26H27ClN6O4
Molecular Weight522.99 g/mol
Exact Mass522.18
IUPAC Name2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C26H27ClN6O4/c27-21-15-28-26(32-24(21)31-22-4-2-1-3-20(22)25(35)29-17-5-6-17)30-18-7-9-19(10-8-18)37-16-23(34)33-11-13-36-14-12-33/h1-4,7-10,15,17H,5-6,11-14,16H2,(H,29,35)(H2,28,30,31,32)
InChIKeyNHQIEUKVRYJWGO-UHFFFAOYSA-N
XLogP3.75
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide (CID 155523032) is 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
The InChIKey is NHQIEUKVRYJWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c27-21-15-28-26(32-24(21)31-22-4-2-1-3-20(22)25(35)29-17-5-6-17)30-18-7-9-19(10-8-18)37-16-23(34)33-11-13-36-14-12-33/h1-4,7-10,15,17H,5-6,11-14,16H2,(H,29,35)(H2,28,30,31,32).
What are the key properties of 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide has a molecular weight of 522.99 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 155523032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).