1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one

C18H25N5O2 — CID 118115692

IUPAC1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CCOC)c23)C1
InChIInChI=1S/C18H25N5O2/c1-12(2)18(24)23-7-4-5-14(10-23)22-17-15-13(6-8-25-3)9-19-16(15)20-11-21-17/h9,11,14H,1,4-8,10H2,2-3H3,(H2,19,20,21,22)/t14-/m1/s1
InChIKeyPDBHDLMGCRZUMF-CQSZACIVSA-N
MW343.43 g/mol
LogP2.13
Rot. Bonds6

About 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one

1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 118115692) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one
PubChem CID118115692
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CCOC)c23)C1
InChIInChI=1S/C18H25N5O2/c1-12(2)18(24)23-7-4-5-14(10-23)22-17-15-13(6-8-25-3)9-19-16(15)20-11-21-17/h9,11,14H,1,4-8,10H2,2-3H3,(H2,19,20,21,22)/t14-/m1/s1
InChIKeyPDBHDLMGCRZUMF-CQSZACIVSA-N
XLogP2.13
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 118115903
tert-butyl (3R)-3-[[5-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118116276
1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
CID 153403468
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361932
3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 118115661
1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 123219802
3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 130377833
(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 146343654
5-ethyl-N-(1-methoxypiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167933059
tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365345
tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365336
(Z)-1-[(3R)-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 177243206

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one (CID 118115692) is 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CCOC)c23)C1.
What is the InChIKey of 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is PDBHDLMGCRZUMF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12(2)18(24)23-7-4-5-14(10-23)22-17-15-13(6-8-25-3)9-19-16(15)20-11-21-17/h9,11,14H,1,4-8,10H2,2-3H3,(H2,19,20,21,22)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one?
1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 343.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 118115692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).