4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C23H30N6O — CID 45141817

IUPAC4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C23H30N6O/c1-22(2,3)17-6-4-16(5-7-17)14-26-21(30)23(24)9-12-29(13-10-23)20-18-8-11-25-19(18)27-15-28-20/h4-8,11,15H,9-10,12-14,24H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyDTMJEFNBUJEXCT-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.87
Rot. Bonds4

About 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 45141817) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID45141817
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C23H30N6O/c1-22(2,3)17-6-4-16(5-7-17)14-26-21(30)23(24)9-12-29(13-10-23)20-18-8-11-25-19(18)27-15-28-20/h4-8,11,15H,9-10,12-14,24H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyDTMJEFNBUJEXCT-UHFFFAOYSA-N
XLogP2.87
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

VX 509
CID 59422203
6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
Y-39983
CID 11507964
Zipalertinib
CID 117918742
4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11675388
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carbonyl)cyclohexane-1-carboxamide
CID 57541268
Pyrrolopyrimidine, 13h
CID 11996315
Pyrrolopyrimidine, 13a
CID 11996316
6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 16035342
1'-Methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[indoline-3,4'-piperidine]
CID 24971382
N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44588117
(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 46870040

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 45141817) is 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CC(C)(C)c1ccc(CNC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1.
What is the InChIKey of 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is DTMJEFNBUJEXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-22(2,3)17-6-4-16(5-7-17)14-26-21(30)23(24)9-12-29(13-10-23)20-18-8-11-25-19(18)27-15-28-20/h4-8,11,15H,9-10,12-14,24H2,1-3H3,(H,26,30)(H,25,27,28).
What are the key properties of 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 45141817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).