2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide

C33H43ClN8O3 — CID 68907486

IUPAC2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
SMILESCNC(=O)c1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2cc(N3CCOCC3)ccc2OC)ncc1Cl
InChIInChI=1S/C33H43ClN8O3/c1-35-32(43)26-20-24(41-14-10-23(11-15-41)40-12-4-3-5-13-40)6-8-28(26)37-31-27(34)22-36-33(39-31)38-29-21-25(7-9-30(29)44-2)42-16-18-45-19-17-42/h6-9,20-23H,3-5,10-19H2,1-2H3,(H,35,43)(H2,36,37,38,39)
InChIKeyDXNVSGFKYRGXSG-UHFFFAOYSA-N
MW635.21 g/mol
LogP5.28
Rot. Bonds9

About 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide

2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide (PubChem CID 68907486) has the molecular formula C33H43ClN8O3 and a molecular weight of 635.21 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
PubChem CID68907486
Molecular FormulaC33H43ClN8O3
Molecular Weight635.21 g/mol
Exact Mass634.31
IUPAC Name2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
SMILESCNC(=O)c1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2cc(N3CCOCC3)ccc2OC)ncc1Cl
InChIInChI=1S/C33H43ClN8O3/c1-35-32(43)26-20-24(41-14-10-23(11-15-41)40-12-4-3-5-13-40)6-8-28(26)37-31-27(34)22-36-33(39-31)38-29-21-25(7-9-30(29)44-2)42-16-18-45-19-17-42/h6-9,20-23H,3-5,10-19H2,1-2H3,(H,35,43)(H2,36,37,38,39)
InChIKeyDXNVSGFKYRGXSG-UHFFFAOYSA-N
XLogP5.28
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.21
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide?
The IUPAC name of 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide (CID 68907486) is 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide.
What is the SMILES notation for 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide?
The canonical SMILES for 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide is CNC(=O)c1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2cc(N3CCOCC3)ccc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide?
The InChIKey is DXNVSGFKYRGXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN8O3/c1-35-32(43)26-20-24(41-14-10-23(11-15-41)40-12-4-3-5-13-40)6-8-28(26)37-31-27(34)22-36-33(39-31)38-29-21-25(7-9-30(29)44-2)42-16-18-45-19-17-42/h6-9,20-23H,3-5,10-19H2,1-2H3,(H,35,43)(H2,36,37,38,39).
What are the key properties of 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide?
2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide has a molecular weight of 635.21 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide is sourced from PubChem (CID 68907486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).