(3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol

C18H25N5O — CID 142238183

IUPAC(3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol
SMILESC=C(O)/C=C(/C)c1[nH]c2nc(N)nc(N3CCCCC3C)c2c1C
InChIInChI=1S/C18H25N5O/c1-10(9-12(3)24)15-13(4)14-16(20-15)21-18(19)22-17(14)23-8-6-5-7-11(23)2/h9,11,24H,3,5-8H2,1-2,4H3,(H3,19,20,21,22)/b10-9-
InChIKeyISMSDKOFEQGAGX-KTKRTIGZSA-N
MW327.43 g/mol
LogP3.70
Rot. Bonds3

About (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol

(3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol (PubChem CID 142238183) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol.

Molecular Properties

Compound Name(3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol
PubChem CID142238183
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol
SMILESC=C(O)/C=C(/C)c1[nH]c2nc(N)nc(N3CCCCC3C)c2c1C
InChIInChI=1S/C18H25N5O/c1-10(9-12(3)24)15-13(4)14-16(20-15)21-18(19)22-17(14)23-8-6-5-7-11(23)2/h9,11,24H,3,5-8H2,1-2,4H3,(H3,19,20,21,22)/b10-9-
InChIKeyISMSDKOFEQGAGX-KTKRTIGZSA-N
XLogP3.70
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-(2-methylpiperidin-1-yl)-1H-imidazol-5-amine
CID 82234676
6-ethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidin-2-amine
CID 103323826
4-methyl-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidin-2-amine
CID 114044456
6-methyl-2-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 62701810
1-methyl-3-[(2R)-2-methylpiperidin-1-yl]pyrazol-4-amine
CID 97298330
3-[(2S)-2-methylpiperidin-1-yl]pyrazin-2-amine
CID 124676124
2,6-dimethyl-4-(2-methylazepan-1-yl)pyridine-3-carboxylic acid
CID 81052989
N-cyclohexyl-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4284171
4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-5-amine
CID 19137626
2-ethyl-N,5-dimethyl-6-(2-methylpiperidin-1-yl)pyrimidin-4-amine
CID 80981348
N'-hydroxy-6-methyl-2-(2-methylpiperidin-1-yl)pyridine-3-carboximidamide
CID 76916253
4,6-dimethyl-2-(2-methylpiperidin-1-yl)pyridine-3-carbothioamide
CID 61177475

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol?
The IUPAC name of (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol (CID 142238183) is (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol.
What is the SMILES notation for (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol?
The canonical SMILES for (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol is C=C(O)/C=C(/C)c1[nH]c2nc(N)nc(N3CCCCC3C)c2c1C.
What is the InChIKey of (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol?
The InChIKey is ISMSDKOFEQGAGX-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H25N5O/c1-10(9-12(3)24)15-13(4)14-16(20-15)21-18(19)22-17(14)23-8-6-5-7-11(23)2/h9,11,24H,3,5-8H2,1-2,4H3,(H3,19,20,21,22)/b10-9-.
What are the key properties of (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol?
(3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol has a molecular weight of 327.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[2-amino-5-methyl-4-(2-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]penta-1,3-dien-2-ol is sourced from PubChem (CID 142238183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).