benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate

C31H31N9O2 — CID 91473565

IUPACbenzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
SMILESCn1cc(-c2cccc3[nH]c(C4(CNC(=O)OCc5ccccc5)CCN(c5ncnc6[nH]ccc56)CC4)nc23)cn1
InChIInChI=1S/C31H31N9O2/c1-39-17-22(16-36-39)23-8-5-9-25-26(23)38-29(37-25)31(19-33-30(41)42-18-21-6-3-2-4-7-21)11-14-40(15-12-31)28-24-10-13-32-27(24)34-20-35-28/h2-10,13,16-17,20H,11-12,14-15,18-19H2,1H3,(H,33,41)(H,37,38)(H,32,34,35)
InChIKeyGPJJIKRWYCRULG-UHFFFAOYSA-N
MW561.65 g/mol
LogP4.70
Rot. Bonds7

About benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate

benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate (PubChem CID 91473565) has the molecular formula C31H31N9O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
PubChem CID91473565
Molecular FormulaC31H31N9O2
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC Namebenzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
SMILESCn1cc(-c2cccc3[nH]c(C4(CNC(=O)OCc5ccccc5)CCN(c5ncnc6[nH]ccc56)CC4)nc23)cn1
InChIInChI=1S/C31H31N9O2/c1-39-17-22(16-36-39)23-8-5-9-25-26(23)38-29(37-25)31(19-33-30(41)42-18-21-6-3-2-4-7-21)11-14-40(15-12-31)28-24-10-13-32-27(24)34-20-35-28/h2-10,13,16-17,20H,11-12,14-15,18-19H2,1H3,(H,33,41)(H,37,38)(H,32,34,35)
InChIKeyGPJJIKRWYCRULG-UHFFFAOYSA-N
XLogP4.70
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

N9WN9W54QJ
CID 122179477
5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
CID 122179476
3-ethyl-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
CID 122179478
5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
CID 122179479
3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
CID 122179481
benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 23646546
5-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methyl-1,3,4-oxadiazol-2-one
CID 46830055
5-[1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methyl-1,3,4-oxadiazol-2-one
CID 59411406
(5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)-N-methylmethanamine
CID 135497791
N-((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylpyridin-3-yl)methyl)ethanamine
CID 135497794
3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-5-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridine
CID 135497800
N-((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)propan-1-amine
CID 135497814

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate (CID 91473565) is benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate is Cn1cc(-c2cccc3[nH]c(C4(CNC(=O)OCc5ccccc5)CCN(c5ncnc6[nH]ccc56)CC4)nc23)cn1.
What is the InChIKey of benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate?
The InChIKey is GPJJIKRWYCRULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O2/c1-39-17-22(16-36-39)23-8-5-9-25-26(23)38-29(37-25)31(19-33-30(41)42-18-21-6-3-2-4-7-21)11-14-40(15-12-31)28-24-10-13-32-27(24)34-20-35-28/h2-10,13,16-17,20H,11-12,14-15,18-19H2,1H3,(H,33,41)(H,37,38)(H,32,34,35).
What are the key properties of benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate?
benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate has a molecular weight of 561.65 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 91473565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).