butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C29H34ClN5O4 — CID 67464904

IUPACbutanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(-c3nccc(NCC4CC4)n3)cc1)CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C25H28ClN5.C4H6O4/c26-22-8-7-19-9-12-27-13-10-21(19)24(22)30-16-18-3-5-20(6-4-18)25-28-14-11-23(31-25)29-15-17-1-2-17;5-3(6)1-2-4(7)8/h3-8,11,14,17,27,30H,1-2,9-10,12-13,15-16H2,(H,28,29,31);1-2H2,(H,5,6)(H,7,8)
InChIKeyMKBJYZFIMOFITH-UHFFFAOYSA-N
MW552.08 g/mol
LogP4.86
Rot. Bonds10

About butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 67464904) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID67464904
Molecular FormulaC29H34ClN5O4
Molecular Weight552.08 g/mol
Exact Mass551.23
IUPAC Namebutanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(-c3nccc(NCC4CC4)n3)cc1)CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C25H28ClN5.C4H6O4/c26-22-8-7-19-9-12-27-13-10-21(19)24(22)30-16-18-3-5-20(6-4-18)25-28-14-11-23(31-25)29-15-17-1-2-17;5-3(6)1-2-4(7)8/h3-8,11,14,17,27,30H,1-2,9-10,12-13,15-16H2,(H,28,29,31);1-2H2,(H,5,6)(H,7,8)
InChIKeyMKBJYZFIMOFITH-UHFFFAOYSA-N
XLogP4.86
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 67464904) is butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(-c3nccc(NCC4CC4)n3)cc1)CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is MKBJYZFIMOFITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5.C4H6O4/c26-22-8-7-19-9-12-27-13-10-21(19)24(22)30-16-18-3-5-20(6-4-18)25-28-14-11-23(31-25)29-15-17-1-2-17;5-3(6)1-2-4(7)8/h3-8,11,14,17,27,30H,1-2,9-10,12-13,15-16H2,(H,28,29,31);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 552.08 g/mol, XLogP of 4.86, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 67464904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).