(4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen

C50H69N15O4 — CID 158351153

IUPAC(4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen
SMILESCCC1CCN(C(=O)c2cc(-c3ncnc4[nH]ccc34)c[nH]2)CC1.CCCN(CC)C(=O)c1cc(-c2ncnc3[nH]ccc23)c[nH]1.O=C(c1cc(-c2ncnc3[nH]ccc23)c[nH]1)N1CCCC1CO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H21N5O.C16H17N5O2.C16H19N5O.6H2/c1-2-12-4-7-23(8-5-12)18(24)15-9-13(10-20-15)16-14-3-6-19-17(14)22-11-21-16;22-8-11-2-1-5-21(11)16(23)13-6-10(7-18-13)14-12-3-4-17-15(12)20-9-19-14;1-3-7-21(4-2)16(22)13-8-11(9-18-13)14-12-5-6-17-15(12)20-10-19-14;;;;;;/h3,6,9-12,20H,2,4-5,7-8H2,1H3,(H,19,21,22);3-4,6-7,9,11,18,22H,1-2,5,8H2,(H,17,19,20);5-6,8-10,18H,3-4,7H2,1-2H3,(H,17,19,20);6*1H
InChIKeyGSIJDYGVOGPUMX-UHFFFAOYSA-N
MW944.20 g/mol
LogP9.07
Rot. Bonds11

About (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen

(4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen (PubChem CID 158351153) has the molecular formula C50H69N15O4 and a molecular weight of 944.20 g/mol. Its IUPAC name is (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name(4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen
PubChem CID158351153
Molecular FormulaC50H69N15O4
Molecular Weight944.20 g/mol
Exact Mass943.57
IUPAC Name(4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen
SMILESCCC1CCN(C(=O)c2cc(-c3ncnc4[nH]ccc34)c[nH]2)CC1.CCCN(CC)C(=O)c1cc(-c2ncnc3[nH]ccc23)c[nH]1.O=C(c1cc(-c2ncnc3[nH]ccc23)c[nH]1)N1CCCC1CO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H21N5O.C16H17N5O2.C16H19N5O.6H2/c1-2-12-4-7-23(8-5-12)18(24)15-9-13(10-20-15)16-14-3-6-19-17(14)22-11-21-16;22-8-11-2-1-5-21(11)16(23)13-6-10(7-18-13)14-12-3-4-17-15(12)20-9-19-14;1-3-7-21(4-2)16(22)13-8-11(9-18-13)14-12-5-6-17-15(12)20-10-19-14;;;;;;/h3,6,9-12,20H,2,4-5,7-8H2,1H3,(H,19,21,22);3-4,6-7,9,11,18,22H,1-2,5,8H2,(H,17,19,20);5-6,8-10,18H,3-4,7H2,1-2H3,(H,17,19,20);6*1H
InChIKeyGSIJDYGVOGPUMX-UHFFFAOYSA-N
XLogP9.07
TPSA253.24 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.20
LogP ≤ 59.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen with MolForge

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Related Compounds

Icovamenib
CID 154988914
N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67377321
US9593097, Example 64
CID 121409042
US9593097, Example 160
CID 121409225
US9593097, Example 452
CID 121409474
US9593097, Example 198
CID 121408996
US9593097, Example 187
CID 121409039
US9593097, Example 399
CID 121409181
US9593097, Example 453
CID 121409482
(2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
CID 142462928
3-fluoro-4-[[(3R)-1-[7-[(3R)-3-[[3-fluoro-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzoyl]amino]-4-hydroxy-2-methylbutyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 144332583
4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 154988975

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen?
The IUPAC name of (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen (CID 158351153) is (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen.
What is the SMILES notation for (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen?
The canonical SMILES for (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen is CCC1CCN(C(=O)c2cc(-c3ncnc4[nH]ccc34)c[nH]2)CC1.CCCN(CC)C(=O)c1cc(-c2ncnc3[nH]ccc23)c[nH]1.O=C(c1cc(-c2ncnc3[nH]ccc23)c[nH]1)N1CCCC1CO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen?
The InChIKey is GSIJDYGVOGPUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C16H17N5O2.C16H19N5O.6H2/c1-2-12-4-7-23(8-5-12)18(24)15-9-13(10-20-15)16-14-3-6-19-17(14)22-11-21-16;22-8-11-2-1-5-21(11)16(23)13-6-10(7-18-13)14-12-3-4-17-15(12)20-9-19-14;1-3-7-21(4-2)16(22)13-8-11(9-18-13)14-12-5-6-17-15(12)20-10-19-14;;;;;;/h3,6,9-12,20H,2,4-5,7-8H2,1H3,(H,19,21,22);3-4,6-7,9,11,18,22H,1-2,5,8H2,(H,17,19,20);5-6,8-10,18H,3-4,7H2,1-2H3,(H,17,19,20);6*1H.
What are the key properties of (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen?
(4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen has a molecular weight of 944.20 g/mol, XLogP of 9.07, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158351153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).