1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea

C33H44N10O4S — CID 172994081

IUPAC1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea
SMILESCOCC1(NC(=O)N[C@H]2CCN(c3cc(O[C@@H](C)[C@@H]4CCCN4C)nc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)C2)CC1
InChIInChI=1S/C33H44N10O4S/c1-19(22-7-6-13-42(22)3)46-25-15-24(43-14-9-20(17-43)36-31(44)40-33(11-12-33)18-45-4)37-28(38-25)29-39-30(47-41-29)32(2)10-5-8-23-26(32)21(16-34)27(35)48-23/h15,19-20,22H,5-14,17-18,35H2,1-4H3,(H2,36,40,44)/t19-,20-,22-,32-/m0/s1
InChIKeyCVHDURWUDYTXDR-ZRXVAINVSA-N
MW676.85 g/mol
LogP3.60
Rot. Bonds10

About 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea

1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea (PubChem CID 172994081) has the molecular formula C33H44N10O4S and a molecular weight of 676.85 g/mol. Its IUPAC name is 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea
PubChem CID172994081
Molecular FormulaC33H44N10O4S
Molecular Weight676.85 g/mol
Exact Mass676.33
IUPAC Name1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea
SMILESCOCC1(NC(=O)N[C@H]2CCN(c3cc(O[C@@H](C)[C@@H]4CCCN4C)nc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)C2)CC1
InChIInChI=1S/C33H44N10O4S/c1-19(22-7-6-13-42(22)3)46-25-15-24(43-14-9-20(17-43)36-31(44)40-33(11-12-33)18-45-4)37-28(38-25)29-39-30(47-41-29)32(2)10-5-8-23-26(32)21(16-34)27(35)48-23/h15,19-20,22H,5-14,17-18,35H2,1-4H3,(H2,36,40,44)/t19-,20-,22-,32-/m0/s1
InChIKeyCVHDURWUDYTXDR-ZRXVAINVSA-N
XLogP3.60
TPSA180.58 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea?
The IUPAC name of 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea (CID 172994081) is 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea.
What is the SMILES notation for 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea?
The canonical SMILES for 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea is COCC1(NC(=O)N[C@H]2CCN(c3cc(O[C@@H](C)[C@@H]4CCCN4C)nc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)C2)CC1.
What is the InChIKey of 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea?
The InChIKey is CVHDURWUDYTXDR-ZRXVAINVSA-N. The full InChI is InChI=1S/C33H44N10O4S/c1-19(22-7-6-13-42(22)3)46-25-15-24(43-14-9-20(17-43)36-31(44)40-33(11-12-33)18-45-4)37-28(38-25)29-39-30(47-41-29)32(2)10-5-8-23-26(32)21(16-34)27(35)48-23/h15,19-20,22H,5-14,17-18,35H2,1-4H3,(H2,36,40,44)/t19-,20-,22-,32-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea?
1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea has a molecular weight of 676.85 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea is sourced from PubChem (CID 172994081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).