2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid

C29H32ClN5O4 — CID 70968403

IUPAC2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1CNCCc2c1ccc(Cl)c2NCc1ccc(-c2nccc(NCC3CC3)n2)cc1
InChIInChI=1S/C29H32ClN5O4/c30-24-8-7-20-21(9-11-31-16-23(20)22(29(38)39)13-26(36)37)27(24)34-15-18-3-5-19(6-4-18)28-32-12-10-25(35-28)33-14-17-1-2-17/h3-8,10,12,17,22-23,31,34H,1-2,9,11,13-16H2,(H,36,37)(H,38,39)(H,32,33,35)
InChIKeyKEXOTILJEOSBDT-UHFFFAOYSA-N
MW550.06 g/mol
LogP4.64
Rot. Bonds11

About 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid

2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid (PubChem CID 70968403) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid.

Molecular Properties

Compound Name2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid
PubChem CID70968403
Molecular FormulaC29H32ClN5O4
Molecular Weight550.06 g/mol
Exact Mass549.21
IUPAC Name2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1CNCCc2c1ccc(Cl)c2NCc1ccc(-c2nccc(NCC3CC3)n2)cc1
InChIInChI=1S/C29H32ClN5O4/c30-24-8-7-20-21(9-11-31-16-23(20)22(29(38)39)13-26(36)37)27(24)34-15-18-3-5-19(6-4-18)28-32-12-10-25(35-28)33-14-17-1-2-17/h3-8,10,12,17,22-23,31,34H,1-2,9,11,13-16H2,(H,36,37)(H,38,39)(H,32,33,35)
InChIKeyKEXOTILJEOSBDT-UHFFFAOYSA-N
XLogP4.64
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
The IUPAC name of 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid (CID 70968403) is 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid.
What is the SMILES notation for 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
The canonical SMILES for 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid is O=C(O)CC(C(=O)O)C1CNCCc2c1ccc(Cl)c2NCc1ccc(-c2nccc(NCC3CC3)n2)cc1.
What is the InChIKey of 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
The InChIKey is KEXOTILJEOSBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c30-24-8-7-20-21(9-11-31-16-23(20)22(29(38)39)13-26(36)37)27(24)34-15-18-3-5-19(6-4-18)28-32-12-10-25(35-28)33-14-17-1-2-17/h3-8,10,12,17,22-23,31,34H,1-2,9,11,13-16H2,(H,36,37)(H,38,39)(H,32,33,35).
What are the key properties of 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid has a molecular weight of 550.06 g/mol, XLogP of 4.64, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid is sourced from PubChem (CID 70968403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).