CID 87457909

C28H32AsClN5O2 — CID 87457909

IUPAC—
SMILESNC(=O)c1ccccc1CC[As]c1nc(Nc2ccc3c(c2)CCC(N2CCOCC2)CC3)ncc1Cl
InChIInChI=1S/C28H32AsClN5O2/c30-25-18-32-28(34-26(25)29-12-11-20-3-1-2-4-24(20)27(31)36)33-22-8-5-19-6-9-23(10-7-21(19)17-22)35-13-15-37-16-14-35/h1-5,8,17-18,23H,6-7,9-16H2,(H2,31,36)(H,32,33,34)
InChIKeyGCJJKKGSBLVVMW-UHFFFAOYSA-N
MW580.97 g/mol
LogP3.54
Rot. Bonds8

About CID 87457909

CID 87457909 (PubChem CID 87457909) has the molecular formula C28H32AsClN5O2 and a molecular weight of 580.97 g/mol.

Molecular Properties

Compound NameCID 87457909
PubChem CID87457909
Molecular FormulaC28H32AsClN5O2
Molecular Weight580.97 g/mol
Exact Mass580.15
IUPAC Name—
SMILESNC(=O)c1ccccc1CC[As]c1nc(Nc2ccc3c(c2)CCC(N2CCOCC2)CC3)ncc1Cl
InChIInChI=1S/C28H32AsClN5O2/c30-25-18-32-28(34-26(25)29-12-11-20-3-1-2-4-24(20)27(31)36)33-22-8-5-19-6-9-23(10-7-21(19)17-22)35-13-15-37-16-14-35/h1-5,8,17-18,23H,6-7,9-16H2,(H2,31,36)(H,32,33,34)
InChIKeyGCJJKKGSBLVVMW-UHFFFAOYSA-N
XLogP3.54
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.97
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 166872542
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 166872806
2-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-(2-methoxyethyl)benzamide
CID 168846937
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
2-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25159006
8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine
CID 175250888
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
5-chloro-2-N-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 131729555
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 66830697

Frequently Asked Questions

What is the IUPAC name of CID 87457909?
The IUPAC name of CID 87457909 (CID 87457909) is not available.
What is the SMILES notation for CID 87457909?
The canonical SMILES for CID 87457909 is NC(=O)c1ccccc1CC[As]c1nc(Nc2ccc3c(c2)CCC(N2CCOCC2)CC3)ncc1Cl.
What is the InChIKey of CID 87457909?
The InChIKey is GCJJKKGSBLVVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32AsClN5O2/c30-25-18-32-28(34-26(25)29-12-11-20-3-1-2-4-24(20)27(31)36)33-22-8-5-19-6-9-23(10-7-21(19)17-22)35-13-15-37-16-14-35/h1-5,8,17-18,23H,6-7,9-16H2,(H2,31,36)(H,32,33,34).
What are the key properties of CID 87457909?
CID 87457909 has a molecular weight of 580.97 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87457909 is sourced from PubChem (CID 87457909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).