tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate

C38H48FN7O4 — CID 139534190

IUPACtert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(NC(=O)N2C[C@H](CC(C)C)[C@@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc12
InChIInChI=1S/C38H48FN7O4/c1-23(2)15-27-20-46(21-33(27)47)36(48)43-31-17-28(39)16-29(24(31)3)34-30-18-32(42-35(30)41-22-40-34)26-9-7-25(8-10-26)19-44-11-13-45(14-12-44)37(49)50-38(4,5)6/h7-10,16-18,22-23,27,33,47H,11-15,19-21H2,1-6H3,(H,43,48)(H,40,41,42)/t27-,33-/m0/s1
InChIKeyKUUIJPOOFOKDSU-CMVGPNDKSA-N
MW685.85 g/mol
LogP6.66
Rot. Bonds7

About tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139534190) has the molecular formula C38H48FN7O4 and a molecular weight of 685.85 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID139534190
Molecular FormulaC38H48FN7O4
Molecular Weight685.85 g/mol
Exact Mass685.38
IUPAC Nametert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(NC(=O)N2C[C@H](CC(C)C)[C@@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc12
InChIInChI=1S/C38H48FN7O4/c1-23(2)15-27-20-46(21-33(27)47)36(48)43-31-17-28(39)16-29(24(31)3)34-30-18-32(42-35(30)41-22-40-34)26-9-7-25(8-10-26)19-44-11-13-45(14-12-44)37(49)50-38(4,5)6/h7-10,16-18,22-23,27,33,47H,11-15,19-21H2,1-6H3,(H,43,48)(H,40,41,42)/t27-,33-/m0/s1
InChIKeyKUUIJPOOFOKDSU-CMVGPNDKSA-N
XLogP6.66
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate (CID 139534190) is tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate is Cc1c(NC(=O)N2C[C@H](CC(C)C)[C@@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc12.
What is the InChIKey of tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is KUUIJPOOFOKDSU-CMVGPNDKSA-N. The full InChI is InChI=1S/C38H48FN7O4/c1-23(2)15-27-20-46(21-33(27)47)36(48)43-31-17-28(39)16-29(24(31)3)34-30-18-32(42-35(30)41-22-40-34)26-9-7-25(8-10-26)19-44-11-13-45(14-12-44)37(49)50-38(4,5)6/h7-10,16-18,22-23,27,33,47H,11-15,19-21H2,1-6H3,(H,43,48)(H,40,41,42)/t27-,33-/m0/s1.
What are the key properties of tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 685.85 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139534190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).