methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate

C24H34N8O4 — CID 175873020

IUPACmethyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate
SMILESCOC(=O)[C@@H](N)CCCC(N)C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C24H34N8O4/c1-15-8-11-31(20(33)7-10-25)13-19(15)30(2)21-16-9-12-32(22(16)29-14-28-21)23(34)17(26)5-4-6-18(27)24(35)36-3/h9,12,14-15,17-19H,4-8,11,13,26-27H2,1-3H3/t15-,17?,18+,19+/m1/s1
InChIKeyQBKGZMXBSKLGQL-XVAOTCJOSA-N
MW498.59 g/mol
LogP0.66
Rot. Bonds9

About methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate

methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate (PubChem CID 175873020) has the molecular formula C24H34N8O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate
PubChem CID175873020
Molecular FormulaC24H34N8O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Namemethyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate
SMILESCOC(=O)[C@@H](N)CCCC(N)C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C24H34N8O4/c1-15-8-11-31(20(33)7-10-25)13-19(15)30(2)21-16-9-12-32(22(16)29-14-28-21)23(34)17(26)5-4-6-18(27)24(35)36-3/h9,12,14-15,17-19H,4-8,11,13,26-27H2,1-3H3/t15-,17?,18+,19+/m1/s1
InChIKeyQBKGZMXBSKLGQL-XVAOTCJOSA-N
XLogP0.66
TPSA173.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate with MolForge

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Related Compounds

3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 167040326
propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 166946805
4-aminobutyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 166946809
methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate
CID 166946733
N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946655
4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946816
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946605
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946610
N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946871
1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate
CID 175729525
3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 166950468
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 163832143

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate?
The IUPAC name of methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate (CID 175873020) is methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate.
What is the SMILES notation for methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate?
The canonical SMILES for methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate is COC(=O)[C@@H](N)CCCC(N)C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.
What is the InChIKey of methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate?
The InChIKey is QBKGZMXBSKLGQL-XVAOTCJOSA-N. The full InChI is InChI=1S/C24H34N8O4/c1-15-8-11-31(20(33)7-10-25)13-19(15)30(2)21-16-9-12-32(22(16)29-14-28-21)23(34)17(26)5-4-6-18(27)24(35)36-3/h9,12,14-15,17-19H,4-8,11,13,26-27H2,1-3H3/t15-,17?,18+,19+/m1/s1.
What are the key properties of methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate?
methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate has a molecular weight of 498.59 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate is sourced from PubChem (CID 175873020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).