6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine

C27H31N7S — CID 123949563

IUPAC6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine
SMILESCNCc1ccnc2c(C(C)C(CNc3cc(-c4cnc(C5CC5)nc4)ncn3)SC)cccc12
InChIInChI=1S/C27H31N7S/c1-17(21-5-4-6-22-19(12-28-2)9-10-29-26(21)22)24(35-3)15-30-25-11-23(33-16-34-25)20-13-31-27(32-14-20)18-7-8-18/h4-6,9-11,13-14,16-18,24,28H,7-8,12,15H2,1-3H3,(H,30,33,34)
InChIKeyXEQHIADQNIXHFA-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.03
Rot. Bonds10

About 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine

6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine (PubChem CID 123949563) has the molecular formula C27H31N7S and a molecular weight of 485.66 g/mol. Its IUPAC name is 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine
PubChem CID123949563
Molecular FormulaC27H31N7S
Molecular Weight485.66 g/mol
Exact Mass485.24
IUPAC Name6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine
SMILESCNCc1ccnc2c(C(C)C(CNc3cc(-c4cnc(C5CC5)nc4)ncn3)SC)cccc12
InChIInChI=1S/C27H31N7S/c1-17(21-5-4-6-22-19(12-28-2)9-10-29-26(21)22)24(35-3)15-30-25-11-23(33-16-34-25)20-13-31-27(32-14-20)18-7-8-18/h4-6,9-11,13-14,16-18,24,28H,7-8,12,15H2,1-3H3,(H,30,33,34)
InChIKeyXEQHIADQNIXHFA-UHFFFAOYSA-N
XLogP5.03
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine with MolForge

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Related Compounds

N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide
CID 123266333
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157420857
3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123316579
[8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-4-yl]methanol
CID 135217314
8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 158905285
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
8-[4-[[6-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123881024
8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982740
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-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-isoquinolin-7-ylpyrimidin-4-amine
CID 123711416
N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123420501

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine?
The IUPAC name of 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine (CID 123949563) is 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine?
The canonical SMILES for 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine is CNCc1ccnc2c(C(C)C(CNc3cc(-c4cnc(C5CC5)nc4)ncn3)SC)cccc12.
What is the InChIKey of 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine?
The InChIKey is XEQHIADQNIXHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7S/c1-17(21-5-4-6-22-19(12-28-2)9-10-29-26(21)22)24(35-3)15-30-25-11-23(33-16-34-25)20-13-31-27(32-14-20)18-7-8-18/h4-6,9-11,13-14,16-18,24,28H,7-8,12,15H2,1-3H3,(H,30,33,34).
What are the key properties of 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine?
6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine has a molecular weight of 485.66 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine is sourced from PubChem (CID 123949563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).