tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate

C24H31BrN6O2 — CID 67957324

IUPACtert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(Cc2c[nH]c3ncnc(Nc4cccc(Br)c4)c23)CC1
InChIInChI=1S/C24H31BrN6O2/c1-23(2,3)33-22(32)30-24(4)8-10-31(11-9-24)14-16-13-26-20-19(16)21(28-15-27-20)29-18-7-5-6-17(25)12-18/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,30,32)(H2,26,27,28,29)
InChIKeyGELIPMWDPJZBTI-UHFFFAOYSA-N
MW515.46 g/mol
LogP5.34
Rot. Bonds5

About tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 67957324) has the molecular formula C24H31BrN6O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
PubChem CID67957324
Molecular FormulaC24H31BrN6O2
Molecular Weight515.46 g/mol
Exact Mass514.17
IUPAC Nametert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(Cc2c[nH]c3ncnc(Nc4cccc(Br)c4)c23)CC1
InChIInChI=1S/C24H31BrN6O2/c1-23(2,3)33-22(32)30-24(4)8-10-31(11-9-24)14-16-13-26-20-19(16)21(28-15-27-20)29-18-7-5-6-17(25)12-18/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,30,32)(H2,26,27,28,29)
InChIKeyGELIPMWDPJZBTI-UHFFFAOYSA-N
XLogP5.34
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 88531801
tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67956788
tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 70914877
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 88531688
N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 88536056
lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 175973282
tert-butyl N-(1-ethyl-4-methylpiperidin-4-yl)carbamate
CID 135177659
tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate
CID 155682292
tert-butyl N-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 164896897
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
CID 164606961
tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 70209006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate (CID 67957324) is tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(Cc2c[nH]c3ncnc(Nc4cccc(Br)c4)c23)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is GELIPMWDPJZBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN6O2/c1-23(2,3)33-22(32)30-24(4)8-10-31(11-9-24)14-16-13-26-20-19(16)21(28-15-27-20)29-18-7-5-6-17(25)12-18/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,30,32)(H2,26,27,28,29).
What are the key properties of tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 515.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 67957324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).