tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate

C35H42N8O4 — CID 172556645

IUPACtert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CC7COCC7C6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C35H42N8O4/c1-35(2,3)47-34(45)40-27-5-4-12-42(18-27)15-22-10-11-36-30(13-22)33(44)39-26-8-6-23(7-9-26)29-14-28-31(41-29)37-21-38-32(28)43-16-24-19-46-20-25(24)17-43/h6-11,13-14,21,24-25,27H,4-5,12,15-20H2,1-3H3,(H,39,44)(H,40,45)(H,37,38,41)/t24?,25?,27-/m1/s1
InChIKeyBGKMCSSZOAEYMY-JYPDZDFGSA-N
MW638.77 g/mol
LogP4.84
Rot. Bonds7

About tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate (PubChem CID 172556645) has the molecular formula C35H42N8O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
PubChem CID172556645
Molecular FormulaC35H42N8O4
Molecular Weight638.77 g/mol
Exact Mass638.33
IUPAC Nametert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CC7COCC7C6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C35H42N8O4/c1-35(2,3)47-34(45)40-27-5-4-12-42(18-27)15-22-10-11-36-30(13-22)33(44)39-26-8-6-23(7-9-26)29-14-28-31(41-29)37-21-38-32(28)43-16-24-19-46-20-25(24)17-43/h6-11,13-14,21,24-25,27H,4-5,12,15-20H2,1-3H3,(H,39,44)(H,40,45)(H,37,38,41)/t24?,25?,27-/m1/s1
InChIKeyBGKMCSSZOAEYMY-JYPDZDFGSA-N
XLogP4.84
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.77
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[[2-[[4-[4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
CID 172556663
N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 172556639
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
CID 172556647
4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 172623948
N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167122217
methane;4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;4-[[(3R)-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 161409547
4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 172623893
N-[4-[4-(4-cyclopropylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 174225568
ethane;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)pyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 170592841
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 172623370
N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167427811
N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 164539305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate (CID 172556645) is tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CC7COCC7C6)ncnc5[nH]4)cc3)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is BGKMCSSZOAEYMY-JYPDZDFGSA-N. The full InChI is InChI=1S/C35H42N8O4/c1-35(2,3)47-34(45)40-27-5-4-12-42(18-27)15-22-10-11-36-30(13-22)33(44)39-26-8-6-23(7-9-26)29-14-28-31(41-29)37-21-38-32(28)43-16-24-19-46-20-25(24)17-43/h6-11,13-14,21,24-25,27H,4-5,12,15-20H2,1-3H3,(H,39,44)(H,40,45)(H,37,38,41)/t24?,25?,27-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 638.77 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 172556645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).