N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide

C26H31N7OS — CID 166061264

IUPACN-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide
SMILESCNC(=O)C1CCCC2(CCN(c3cc(Nc4cc(SC)ccn4)nc(-c4cccnc4)n3)C2)C1
InChIInChI=1S/C26H31N7OS/c1-27-25(34)18-5-3-8-26(15-18)9-12-33(17-26)23-14-22(30-21-13-20(35-2)7-11-29-21)31-24(32-23)19-6-4-10-28-16-19/h4,6-7,10-11,13-14,16,18H,3,5,8-9,12,15,17H2,1-2H3,(H,27,34)(H,29,30,31,32)
InChIKeyJBVRHYNNFLDTJU-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.53
Rot. Bonds6

About N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide

N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide (PubChem CID 166061264) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide
PubChem CID166061264
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC NameN-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide
SMILESCNC(=O)C1CCCC2(CCN(c3cc(Nc4cc(SC)ccn4)nc(-c4cccnc4)n3)C2)C1
InChIInChI=1S/C26H31N7OS/c1-27-25(34)18-5-3-8-26(15-18)9-12-33(17-26)23-14-22(30-21-13-20(35-2)7-11-29-21)31-24(32-23)19-6-4-10-28-16-19/h4,6-7,10-11,13-14,16,18H,3,5,8-9,12,15,17H2,1-2H3,(H,27,34)(H,29,30,31,32)
InChIKeyJBVRHYNNFLDTJU-UHFFFAOYSA-N
XLogP4.53
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-2-[6-(pyrazin-2-ylamino)-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide
CID 166061302
2-[6-[(5-methoxy-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide
CID 166061341
N-methyl-2-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide
CID 166061368
2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide
CID 166061277
6-(2-azaspiro[4.5]decan-2-yl)-2-pyridin-3-yl-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine
CID 166713273
1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 166713230
2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine
CID 166713436
ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate
CID 166061369
1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 166713479
1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone
CID 166713302
1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56767522
N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide
CID 172970837

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide?
The IUPAC name of N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide (CID 166061264) is N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide.
What is the SMILES notation for N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide?
The canonical SMILES for N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide is CNC(=O)C1CCCC2(CCN(c3cc(Nc4cc(SC)ccn4)nc(-c4cccnc4)n3)C2)C1.
What is the InChIKey of N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide?
The InChIKey is JBVRHYNNFLDTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-27-25(34)18-5-3-8-26(15-18)9-12-33(17-26)23-14-22(30-21-13-20(35-2)7-11-29-21)31-24(32-23)19-6-4-10-28-16-19/h4,6-7,10-11,13-14,16,18H,3,5,8-9,12,15,17H2,1-2H3,(H,27,34)(H,29,30,31,32).
What are the key properties of N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide?
N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide is sourced from PubChem (CID 166061264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).