4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C29H30FN11O2S — CID 168863522

IUPAC4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCc1cc(Nc2nc(N3CCC4(CC3)C(=O)N(C(C)c3ccc(-n5cc(F)cn5)nc3)CC(=O)N4C)nc3ccsc23)n[nH]1
InChIInChI=1S/C29H30FN11O2S/c1-17-12-22(37-36-17)34-26-25-21(6-11-44-25)33-28(35-26)39-9-7-29(8-10-39)27(43)40(16-24(42)38(29)3)18(2)19-4-5-23(31-13-19)41-15-20(30)14-32-41/h4-6,11-15,18H,7-10,16H2,1-3H3,(H2,33,34,35,36,37)
InChIKeyBCCYDPHSIGWRPV-UHFFFAOYSA-N
MW615.70 g/mol
LogP3.59
Rot. Bonds6

About 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 168863522) has the molecular formula C29H30FN11O2S and a molecular weight of 615.70 g/mol. Its IUPAC name is 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID168863522
Molecular FormulaC29H30FN11O2S
Molecular Weight615.70 g/mol
Exact Mass615.23
IUPAC Name4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCc1cc(Nc2nc(N3CCC4(CC3)C(=O)N(C(C)c3ccc(-n5cc(F)cn5)nc3)CC(=O)N4C)nc3ccsc23)n[nH]1
InChIInChI=1S/C29H30FN11O2S/c1-17-12-22(37-36-17)34-26-25-21(6-11-44-25)33-28(35-26)39-9-7-29(8-10-39)27(43)40(16-24(42)38(29)3)18(2)19-4-5-23(31-13-19)41-15-20(30)14-32-41/h4-6,11-15,18H,7-10,16H2,1-3H3,(H2,33,34,35,36,37)
InChIKeyBCCYDPHSIGWRPV-UHFFFAOYSA-N
XLogP3.59
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(thieno[3,2-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 72195318
1-methyl-3-propan-2-yl-4-(3-thieno[3,2-c]pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-5-yl)piperazin-2-one
CID 155484604
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
[(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 11599092
N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 136213912
N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 137055145
N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137109909
N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137143075
US10100058, Example 231
CID 134539422
US10100058, Example 336
CID 134539467

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 168863522) is 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is Cc1cc(Nc2nc(N3CCC4(CC3)C(=O)N(C(C)c3ccc(-n5cc(F)cn5)nc3)CC(=O)N4C)nc3ccsc23)n[nH]1.
What is the InChIKey of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is BCCYDPHSIGWRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN11O2S/c1-17-12-22(37-36-17)34-26-25-21(6-11-44-25)33-28(35-26)39-9-7-29(8-10-39)27(43)40(16-24(42)38(29)3)18(2)19-4-5-23(31-13-19)41-15-20(30)14-32-41/h4-6,11-15,18H,7-10,16H2,1-3H3,(H2,33,34,35,36,37).
What are the key properties of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 615.70 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 168863522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).