2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C27H33ClN6O2 — CID 90655782

IUPAC2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCCC3)ncc1Cl
InChIInChI=1S/C27H33ClN6O2/c1-29-26(35)20-10-6-7-11-22(20)31-25-21(28)17-30-27(33-25)32-23-15-18-9-5-4-8-13-34(2)14-12-19(18)16-24(23)36-3/h6-7,10-11,15-17H,4-5,8-9,12-14H2,1-3H3,(H,29,35)(H2,30,31,32,33)
InChIKeyDUETYWKLKOISFN-UHFFFAOYSA-N
MW509.05 g/mol
LogP5.19
Rot. Bonds6

About 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 90655782) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID90655782
Molecular FormulaC27H33ClN6O2
Molecular Weight509.05 g/mol
Exact Mass508.24
IUPAC Name2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCCC3)ncc1Cl
InChIInChI=1S/C27H33ClN6O2/c1-29-26(35)20-10-6-7-11-22(20)31-25-21(28)17-30-27(33-25)32-23-15-18-9-5-4-8-13-34(2)14-12-19(18)16-24(23)36-3/h6-7,10-11,15-17H,4-5,8-9,12-14H2,1-3H3,(H,29,35)(H2,30,31,32,33)
InChIKeyDUETYWKLKOISFN-UHFFFAOYSA-N
XLogP5.19
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 90655782) is 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCCC3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is DUETYWKLKOISFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-29-26(35)20-10-6-7-11-22(20)31-25-21(28)17-30-27(33-25)32-23-15-18-9-5-4-8-13-34(2)14-12-19(18)16-24(23)36-3/h6-7,10-11,15-17H,4-5,8-9,12-14H2,1-3H3,(H,29,35)(H2,30,31,32,33).
What are the key properties of 2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 509.05 g/mol, XLogP of 5.19, 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-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 90655782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).