4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C25H27FN8O2S — CID 176927404

IUPAC4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESN#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3[nH]cc(C(N)=O)c23)C1
InChIInChI=1S/C25H27FN8O2S/c26-13-6-25(3-1-5-34(25)9-13)12-36-23-31-21-17(15(8-30-21)19(28)35)22(32-23)33-10-24(11-33)4-2-16-18(24)14(7-27)20(29)37-16/h8,13H,1-6,9-12,29H2,(H2,28,35)(H,30,31,32)/t13?,25-/m0/s1
InChIKeyNZLORNYGJUXGIE-NUHHEKKLSA-N
MW522.61 g/mol
LogP2.23
Rot. Bonds5

About 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 176927404) has the molecular formula C25H27FN8O2S and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID176927404
Molecular FormulaC25H27FN8O2S
Molecular Weight522.61 g/mol
Exact Mass522.20
IUPAC Name4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESN#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3[nH]cc(C(N)=O)c23)C1
InChIInChI=1S/C25H27FN8O2S/c26-13-6-25(3-1-5-34(25)9-13)12-36-23-31-21-17(15(8-30-21)19(28)35)22(32-23)33-10-24(11-33)4-2-16-18(24)14(7-27)20(29)37-16/h8,13H,1-6,9-12,29H2,(H2,28,35)(H,30,31,32)/t13?,25-/m0/s1
InChIKeyNZLORNYGJUXGIE-NUHHEKKLSA-N
XLogP2.23
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-amino-1'-[6-(azepan-1-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601686
2-amino-1'-[5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 177033354
2-amino-1'-[5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927936
2-amino-1'-[9-cyclobutyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927388
2-amino-1'-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927447
1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601893
2-amino-1'-[4-[(3S,4S)-3,4-dihydroxy-3-methylpiperidin-1-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637092
2-amino-1'-[5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568085
2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637011
2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 171734064
2-amino-1'-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 177273150
2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927493

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 176927404) is 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3[nH]cc(C(N)=O)c23)C1.
What is the InChIKey of 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NZLORNYGJUXGIE-NUHHEKKLSA-N. The full InChI is InChI=1S/C25H27FN8O2S/c26-13-6-25(3-1-5-34(25)9-13)12-36-23-31-21-17(15(8-30-21)19(28)35)22(32-23)33-10-24(11-33)4-2-16-18(24)14(7-27)20(29)37-16/h8,13H,1-6,9-12,29H2,(H2,28,35)(H,30,31,32)/t13?,25-/m0/s1.
What are the key properties of 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 176927404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).