2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide

C29H34ClN9O2 — CID 135386398

IUPAC2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC(CC(=O)N(C)C)CC4)ncc3Cl)cc12)c1ncccn1
InChIInChI=1S/C29H34ClN9O2/c1-18(27-31-10-5-11-32-27)34-23-16-26(41)38(4)24-7-6-20(15-21(23)24)35-28-22(30)17-33-29(36-28)39-12-8-19(9-13-39)14-25(40)37(2)3/h5-7,10-11,15-19,34H,8-9,12-14H2,1-4H3,(H,33,35,36)
InChIKeyGMJKTRDJRUOXHX-UHFFFAOYSA-N
MW576.11 g/mol
LogP4.38
Rot. Bonds8

About 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide

2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide (PubChem CID 135386398) has the molecular formula C29H34ClN9O2 and a molecular weight of 576.11 g/mol. Its IUPAC name is 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide
PubChem CID135386398
Molecular FormulaC29H34ClN9O2
Molecular Weight576.11 g/mol
Exact Mass575.25
IUPAC Name2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC(CC(=O)N(C)C)CC4)ncc3Cl)cc12)c1ncccn1
InChIInChI=1S/C29H34ClN9O2/c1-18(27-31-10-5-11-32-27)34-23-16-26(41)38(4)24-7-6-20(15-21(23)24)35-28-22(30)17-33-29(36-28)39-12-8-19(9-13-39)14-25(40)37(2)3/h5-7,10-11,15-19,34H,8-9,12-14H2,1-4H3,(H,33,35,36)
InChIKeyGMJKTRDJRUOXHX-UHFFFAOYSA-N
XLogP4.38
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.11
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide (CID 135386398) is 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide is CC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC(CC(=O)N(C)C)CC4)ncc3Cl)cc12)c1ncccn1.
What is the InChIKey of 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide?
The InChIKey is GMJKTRDJRUOXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9O2/c1-18(27-31-10-5-11-32-27)34-23-16-26(41)38(4)24-7-6-20(15-21(23)24)35-28-22(30)17-33-29(36-28)39-12-8-19(9-13-39)14-25(40)37(2)3/h5-7,10-11,15-19,34H,8-9,12-14H2,1-4H3,(H,33,35,36).
What are the key properties of 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide?
2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide has a molecular weight of 576.11 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 135386398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).