2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C26H31ClN6O2 — CID 90655783

IUPAC2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCC3)ncc1Cl
InChIInChI=1S/C26H31ClN6O2/c1-28-25(34)19-9-4-5-10-21(19)30-24-20(27)16-29-26(32-24)31-22-14-17-8-6-7-12-33(2)13-11-18(17)15-23(22)35-3/h4-5,9-10,14-16H,6-8,11-13H2,1-3H3,(H,28,34)(H2,29,30,31,32)
InChIKeyICYMRJXTNSDJCF-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.80
Rot. Bonds6

About 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 90655783) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID90655783
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCC3)ncc1Cl
InChIInChI=1S/C26H31ClN6O2/c1-28-25(34)19-9-4-5-10-21(19)30-24-20(27)16-29-26(32-24)31-22-14-17-8-6-7-12-33(2)13-11-18(17)15-23(22)35-3/h4-5,9-10,14-16H,6-8,11-13H2,1-3H3,(H,28,34)(H2,29,30,31,32)
InChIKeyICYMRJXTNSDJCF-UHFFFAOYSA-N
XLogP4.80
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 90655783) is 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCC3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is ICYMRJXTNSDJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-28-25(34)19-9-4-5-10-21(19)30-24-20(27)16-29-26(32-24)31-22-14-17-8-6-7-12-33(2)13-11-18(17)15-23(22)35-3/h4-5,9-10,14-16H,6-8,11-13H2,1-3H3,(H,28,34)(H2,29,30,31,32).
What are the key properties of 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 495.03 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 90655783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).