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

C35H42N8O4 — CID 172556663

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOC7(CC7)C6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C35H42N8O4/c1-34(2,3)47-33(45)40-26-5-4-14-42(20-26)19-23-10-13-36-29(17-23)32(44)39-25-8-6-24(7-9-25)28-18-27-30(41-28)37-22-38-31(27)43-15-16-46-35(21-43)11-12-35/h6-10,13,17-18,22,26H,4-5,11-12,14-16,19-21H2,1-3H3,(H,39,44)(H,40,45)(H,37,38,41)/t26-/m1/s1
InChIKeyPKZPIVJPOLUJHB-AREMUKBSSA-N
MW638.77 g/mol
LogP5.13
Rot. Bonds7

About 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

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 (PubChem CID 172556663) 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-(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.

Molecular Properties

Compound Nametert-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
PubChem CID172556663
Molecular FormulaC35H42N8O4
Molecular Weight638.77 g/mol
Exact Mass638.33
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOC7(CC7)C6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C35H42N8O4/c1-34(2,3)47-33(45)40-26-5-4-14-42(20-26)19-23-10-13-36-29(17-23)32(44)39-25-8-6-24(7-9-25)28-18-27-30(41-28)37-22-38-31(27)43-15-16-46-35(21-43)11-12-35/h6-10,13,17-18,22,26H,4-5,11-12,14-16,19-21H2,1-3H3,(H,39,44)(H,40,45)(H,37,38,41)/t26-/m1/s1
InChIKeyPKZPIVJPOLUJHB-AREMUKBSSA-N
XLogP5.13
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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
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
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
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
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-[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
N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 164539151
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOC7(CC7)C6)ncnc5[nH]4)cc3)c2)C1.
What is the InChIKey of 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?
The InChIKey is PKZPIVJPOLUJHB-AREMUKBSSA-N. The full InChI is InChI=1S/C35H42N8O4/c1-34(2,3)47-33(45)40-26-5-4-14-42(20-26)19-23-10-13-36-29(17-23)32(44)39-25-8-6-24(7-9-25)28-18-27-30(41-28)37-22-38-31(27)43-15-16-46-35(21-43)11-12-35/h6-10,13,17-18,22,26H,4-5,11-12,14-16,19-21H2,1-3H3,(H,39,44)(H,40,45)(H,37,38,41)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 638.77 g/mol, XLogP of 5.13, 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-(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 is sourced from PubChem (CID 172556663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).