6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide

C21H26ClN7O2 — CID 156729381

IUPAC6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide
SMILESCNC(=O)C1Cc2cc(Nc3nc(N4CCCNCC4)ncc3Cl)ccc2N(C)C1=O
InChIInChI=1S/C21H26ClN7O2/c1-23-19(30)15-11-13-10-14(4-5-17(13)28(2)20(15)31)26-18-16(22)12-25-21(27-18)29-8-3-6-24-7-9-29/h4-5,10,12,15,24H,3,6-9,11H2,1-2H3,(H,23,30)(H,25,26,27)
InChIKeyNRDHSYAZCQIIJB-UHFFFAOYSA-N
MW443.94 g/mol
LogP1.55
Rot. Bonds4

About 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide

6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide (PubChem CID 156729381) has the molecular formula C21H26ClN7O2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide
PubChem CID156729381
Molecular FormulaC21H26ClN7O2
Molecular Weight443.94 g/mol
Exact Mass443.18
IUPAC Name6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide
SMILESCNC(=O)C1Cc2cc(Nc3nc(N4CCCNCC4)ncc3Cl)ccc2N(C)C1=O
InChIInChI=1S/C21H26ClN7O2/c1-23-19(30)15-11-13-10-14(4-5-17(13)28(2)20(15)31)26-18-16(22)12-25-21(27-18)29-8-3-6-24-7-9-29/h4-5,10,12,15,24H,3,6-9,11H2,1-2H3,(H,23,30)(H,25,26,27)
InChIKeyNRDHSYAZCQIIJB-UHFFFAOYSA-N
XLogP1.55
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide?
The IUPAC name of 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide (CID 156729381) is 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide.
What is the SMILES notation for 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide?
The canonical SMILES for 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide is CNC(=O)C1Cc2cc(Nc3nc(N4CCCNCC4)ncc3Cl)ccc2N(C)C1=O.
What is the InChIKey of 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide?
The InChIKey is NRDHSYAZCQIIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2/c1-23-19(30)15-11-13-10-14(4-5-17(13)28(2)20(15)31)26-18-16(22)12-25-21(27-18)29-8-3-6-24-7-9-29/h4-5,10,12,15,24H,3,6-9,11H2,1-2H3,(H,23,30)(H,25,26,27).
What are the key properties of 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide?
6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,1-dimethyl-2-oxo-3,4-dihydroquinoline-3-carboxamide is sourced from PubChem (CID 156729381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).