1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane

C19H27N5O2 — CID 153403468

IUPAC1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
SMILESC=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C4CC4)c23)C1.COC
InChIInChI=1S/C17H21N5O.C2H6O/c1-2-14(23)22-7-3-4-12(9-22)21-17-15-13(11-5-6-11)8-18-16(15)19-10-20-17;1-3-2/h2,8,10-12H,1,3-7,9H2,(H2,18,19,20,21);1-2H3
InChIKeyNPONDZOYHAXOET-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.69
Rot. Bonds4

About 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane

1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane (PubChem CID 153403468) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane.

Molecular Properties

Compound Name1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
PubChem CID153403468
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
SMILESC=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C4CC4)c23)C1.COC
InChIInChI=1S/C17H21N5O.C2H6O/c1-2-14(23)22-7-3-4-12(9-22)21-17-15-13(11-5-6-11)8-18-16(15)19-10-20-17;1-3-2/h2,8,10-12H,1,3-7,9H2,(H2,18,19,20,21);1-2H3
InChIKeyNPONDZOYHAXOET-UHFFFAOYSA-N
XLogP2.69
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 123219802
(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
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361932
1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177242983
3-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 118115903
1-[(3R,4R)-4-methyl-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243028
1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243276
tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365345
1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146343646
1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146365495
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
tert-butyl (3R)-3-[[5-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118116276

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane?
The IUPAC name of 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane (CID 153403468) is 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane.
What is the SMILES notation for 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane?
The canonical SMILES for 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane is C=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C4CC4)c23)C1.COC.
What is the InChIKey of 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane?
The InChIKey is NPONDZOYHAXOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.C2H6O/c1-2-14(23)22-7-3-4-12(9-22)21-17-15-13(11-5-6-11)8-18-16(15)19-10-20-17;1-3-2/h2,8,10-12H,1,3-7,9H2,(H2,18,19,20,21);1-2H3.
What are the key properties of 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane?
1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane has a molecular weight of 357.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane is sourced from PubChem (CID 153403468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).