[1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone

C27H28N6O3S — CID 118666097

IUPAC[1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
SMILESCS(=O)c1cn(-c2ncc(-c3cc(NCC4CC4)ccn3)cn2)c2cc(C(=O)N3CCOCC3)ccc12
InChIInChI=1S/C27H28N6O3S/c1-37(35)25-17-33(24-12-19(4-5-22(24)25)26(34)32-8-10-36-11-9-32)27-30-15-20(16-31-27)23-13-21(6-7-28-23)29-14-18-2-3-18/h4-7,12-13,15-18H,2-3,8-11,14H2,1H3,(H,28,29)
InChIKeyYTHXSPIZCGMAAS-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.51
Rot. Bonds7

About [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone

[1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone (PubChem CID 118666097) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
PubChem CID118666097
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name[1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
SMILESCS(=O)c1cn(-c2ncc(-c3cc(NCC4CC4)ccn3)cn2)c2cc(C(=O)N3CCOCC3)ccc12
InChIInChI=1S/C27H28N6O3S/c1-37(35)25-17-33(24-12-19(4-5-22(24)25)26(34)32-8-10-36-11-9-32)27-30-15-20(16-31-27)23-13-21(6-7-28-23)29-14-18-2-3-18/h4-7,12-13,15-18H,2-3,8-11,14H2,1H3,(H,28,29)
InChIKeyYTHXSPIZCGMAAS-UHFFFAOYSA-N
XLogP3.51
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666107
[1-[5-(2,6-difluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666196
6-[2-[3-methylsulfinyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]pyridine-2-carbonitrile
CID 118671997
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118666238
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 118666022
[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 118676894
N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide
CID 118671906
2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
CID 118676876
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-thiomorpholin-4-ylmethanone
CID 118676837
[1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone
CID 144998554
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 118676843
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 118666435

Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone (CID 118666097) is [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone is CS(=O)c1cn(-c2ncc(-c3cc(NCC4CC4)ccn3)cn2)c2cc(C(=O)N3CCOCC3)ccc12.
What is the InChIKey of [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone?
The InChIKey is YTHXSPIZCGMAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-37(35)25-17-33(24-12-19(4-5-22(24)25)26(34)32-8-10-36-11-9-32)27-30-15-20(16-31-27)23-13-21(6-7-28-23)29-14-18-2-3-18/h4-7,12-13,15-18H,2-3,8-11,14H2,1H3,(H,28,29).
What are the key properties of [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone?
[1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone has a molecular weight of 516.63 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118666097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).