2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one

C29H31FN10OS — CID 168863536

IUPAC2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(Nc2nc(C3CC4(CCCN(C(C)c5ccc(-n6cc(F)cn6)nc5)C4=O)CCN3)nc3ccsc23)n[nH]1
InChIInChI=1S/C29H31FN10OS/c1-17-12-23(38-37-17)35-27-25-21(6-11-42-25)34-26(36-27)22-13-29(8-9-31-22)7-3-10-39(28(29)41)18(2)19-4-5-24(32-14-19)40-16-20(30)15-33-40/h4-6,11-12,14-16,18,22,31H,3,7-10,13H2,1-2H3,(H2,34,35,36,37,38)
InChIKeyWDAVIXHXJBPRNL-UHFFFAOYSA-N
MW586.70 g/mol
LogP4.98
Rot. Bonds6

About 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one

2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 168863536) has the molecular formula C29H31FN10OS and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID168863536
Molecular FormulaC29H31FN10OS
Molecular Weight586.70 g/mol
Exact Mass586.24
IUPAC Name2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(Nc2nc(C3CC4(CCCN(C(C)c5ccc(-n6cc(F)cn6)nc5)C4=O)CCN3)nc3ccsc23)n[nH]1
InChIInChI=1S/C29H31FN10OS/c1-17-12-23(38-37-17)35-27-25-21(6-11-42-25)34-26(36-27)22-13-29(8-9-31-22)7-3-10-39(28(29)41)18(2)19-4-5-24(32-14-19)40-16-20(30)15-33-40/h4-6,11-12,14-16,18,22,31H,3,7-10,13H2,1-2H3,(H2,34,35,36,37,38)
InChIKeyWDAVIXHXJBPRNL-UHFFFAOYSA-N
XLogP4.98
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177021
US10100058, Example 36
CID 134539804
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177044
US10100058, Example 232
CID 134539755
US10100058, Example 334
CID 134539766
2-piperidin-4-yl-N-[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137312556
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11591033
7-(1H-pyrazol-5-yl)-2-pyridin-4-yl-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89596356
(2S)-1-N-[2-(3-fluoro-4-pyridinyl)-7-(1H-pyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596364
US10100058, Example 5
CID 134539558
US10100058, Example 230
CID 134539629
US10100058, Example 24
CID 134539902

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one (CID 168863536) is 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one is Cc1cc(Nc2nc(C3CC4(CCCN(C(C)c5ccc(-n6cc(F)cn6)nc5)C4=O)CCN3)nc3ccsc23)n[nH]1.
What is the InChIKey of 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is WDAVIXHXJBPRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN10OS/c1-17-12-23(38-37-17)35-27-25-21(6-11-42-25)34-26(36-27)22-13-29(8-9-31-22)7-3-10-39(28(29)41)18(2)19-4-5-24(32-14-19)40-16-20(30)15-33-40/h4-6,11-12,14-16,18,22,31H,3,7-10,13H2,1-2H3,(H2,34,35,36,37,38).
What are the key properties of 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one?
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 586.70 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-10-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 168863536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).