N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H23N5 — CID 88536056

IUPACN-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3[nH]cc(CN4CCC(C)CC4)c23)c1
InChIInChI=1S/C21H23N5/c1-3-16-5-4-6-18(11-16)25-21-19-17(12-22-20(19)23-14-24-21)13-26-9-7-15(2)8-10-26/h1,4-6,11-12,14-15H,7-10,13H2,2H3,(H2,22,23,24,25)
InChIKeyWEVRPBQOQONXNU-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.91
Rot. Bonds4

About N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 88536056) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID88536056
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC NameN-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3[nH]cc(CN4CCC(C)CC4)c23)c1
InChIInChI=1S/C21H23N5/c1-3-16-5-4-6-18(11-16)25-21-19-17(12-22-20(19)23-14-24-21)13-26-9-7-15(2)8-10-26/h1,4-6,11-12,14-15H,7-10,13H2,2H3,(H2,22,23,24,25)
InChIKeyWEVRPBQOQONXNU-UHFFFAOYSA-N
XLogP3.91
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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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
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 88531688
5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 18473286
3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate
CID 87617349
tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
CID 67957324
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67957205
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
CID 158274182
tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 70914877
tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67956788
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid
CID 75235551

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 88536056) is N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1cccc(Nc2ncnc3[nH]cc(CN4CCC(C)CC4)c23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WEVRPBQOQONXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c1-3-16-5-4-6-18(11-16)25-21-19-17(12-22-20(19)23-14-24-21)13-26-9-7-15(2)8-10-26/h1,4-6,11-12,14-15H,7-10,13H2,2H3,(H2,22,23,24,25).
What are the key properties of N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 345.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 88536056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).