8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

C27H30N6OS — CID 160703235

IUPAC8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccnc(CC5CC5)c4)ncn3)cccc12.S
InChIInChI=1S/C27H28N6O.H2S/c1-17(21-4-3-5-22-23(27(34)28-2)9-11-30-26(21)22)15-31-25-14-24(32-16-33-25)19-8-10-29-20(13-19)12-18-6-7-18;/h3-5,8-11,13-14,16-18H,6-7,12,15H2,1-2H3,(H,28,34)(H,31,32,33);1H2/t17-;/m1./s1
InChIKeyRQWVAOUUIYLHNU-UNTBIKODSA-N
MW486.65 g/mol
LogP4.73
Rot. Bonds8

About 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 160703235) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

Compound Name8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
PubChem CID160703235
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccnc(CC5CC5)c4)ncn3)cccc12.S
InChIInChI=1S/C27H28N6O.H2S/c1-17(21-4-3-5-22-23(27(34)28-2)9-11-30-26(21)22)15-31-25-14-24(32-16-33-25)19-8-10-29-20(13-19)12-18-6-7-18;/h3-5,8-11,13-14,16-18H,6-7,12,15H2,1-2H3,(H,28,34)(H,31,32,33);1H2/t17-;/m1./s1
InChIKeyRQWVAOUUIYLHNU-UNTBIKODSA-N
XLogP4.73
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-8-[(2S)-1-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158388948
N-methyl-8-[(2S)-1-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982798
8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 121440564
N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158911436
8-[(2S)-1-[[6-(4-ethylsulfonylphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 161390100
N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159236104
8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 158899251
8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982808
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762
N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 160831818
N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157321989
8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982910

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?
The IUPAC name of 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (CID 160703235) is 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.
What is the SMILES notation for 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?
The canonical SMILES for 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccnc(CC5CC5)c4)ncn3)cccc12.S.
What is the InChIKey of 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?
The InChIKey is RQWVAOUUIYLHNU-UNTBIKODSA-N. The full InChI is InChI=1S/C27H28N6O.H2S/c1-17(21-4-3-5-22-23(27(34)28-2)9-11-30-26(21)22)15-31-25-14-24(32-16-33-25)19-8-10-29-20(13-19)12-18-6-7-18;/h3-5,8-11,13-14,16-18H,6-7,12,15H2,1-2H3,(H,28,34)(H,31,32,33);1H2/t17-;/m1./s1.
What are the key properties of 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?
8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 486.65 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 160703235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).