1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one

C16H21N5O — CID 126763758

IUPAC1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@](C)(CNc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21N5O/c1-3-13(22)21-8-4-6-16(2,10-21)9-18-15-12-5-7-17-14(12)19-11-20-15/h3,5,7,11H,1,4,6,8-10H2,2H3,(H2,17,18,19,20)/t16-/m1/s1
InChIKeyWWFSWAKSFFMPIN-MRXNPFEDSA-N
MW299.38 g/mol
LogP2.18
Rot. Bonds4

About 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 126763758) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID126763758
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@](C)(CNc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21N5O/c1-3-13(22)21-8-4-6-16(2,10-21)9-18-15-12-5-7-17-14(12)19-11-20-15/h3,5,7,11H,1,4,6,8-10H2,2H3,(H2,17,18,19,20)/t16-/m1/s1
InChIKeyWWFSWAKSFFMPIN-MRXNPFEDSA-N
XLogP2.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one (CID 126763758) is 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@](C)(CNc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WWFSWAKSFFMPIN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-13(22)21-8-4-6-16(2,10-21)9-18-15-12-5-7-17-14(12)19-11-20-15/h3,5,7,11H,1,4,6,8-10H2,2H3,(H2,17,18,19,20)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 299.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126763758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).