6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one

C21H26ClN5OS — CID 145049135

IUPAC6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one
SMILESCC(C)CSN(c1ccnc(NCc2cc3cc(Cl)ccc3[nH]c2=O)n1)C(C)C
InChIInChI=1S/C21H26ClN5OS/c1-13(2)12-29-27(14(3)4)19-7-8-23-21(26-19)24-11-16-9-15-10-17(22)5-6-18(15)25-20(16)28/h5-10,13-14H,11-12H2,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyVPVBBGFCCDKGSX-UHFFFAOYSA-N
MW431.99 g/mol
LogP5.10
Rot. Bonds8

About 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one

6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one (PubChem CID 145049135) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one
PubChem CID145049135
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC Name6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one
SMILESCC(C)CSN(c1ccnc(NCc2cc3cc(Cl)ccc3[nH]c2=O)n1)C(C)C
InChIInChI=1S/C21H26ClN5OS/c1-13(2)12-29-27(14(3)4)19-7-8-23-21(26-19)24-11-16-9-15-10-17(22)5-6-18(15)25-20(16)28/h5-10,13-14H,11-12H2,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyVPVBBGFCCDKGSX-UHFFFAOYSA-N
XLogP5.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.99
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one (CID 145049135) is 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one is CC(C)CSN(c1ccnc(NCc2cc3cc(Cl)ccc3[nH]c2=O)n1)C(C)C.
What is the InChIKey of 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is VPVBBGFCCDKGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5OS/c1-13(2)12-29-27(14(3)4)19-7-8-23-21(26-19)24-11-16-9-15-10-17(22)5-6-18(15)25-20(16)28/h5-10,13-14H,11-12H2,1-4H3,(H,25,28)(H,23,24,26).
What are the key properties of 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one?
6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 431.99 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 145049135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).