N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C16H20N6O2 — CID 118115569

IUPACN-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)NC)c23)C1
InChIInChI=1S/C16H20N6O2/c1-3-12(23)22-6-4-5-10(8-22)21-15-13-11(16(24)17-2)7-18-14(13)19-9-20-15/h3,7,9-10H,1,4-6,8H2,2H3,(H,17,24)(H2,18,19,20,21)/t10-/m1/s1
InChIKeyYRQWUIDCRIDNIO-SNVBAGLBSA-N
MW328.38 g/mol
LogP0.91
Rot. Bonds4

About N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118115569) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID118115569
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC NameN-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)NC)c23)C1
InChIInChI=1S/C16H20N6O2/c1-3-12(23)22-6-4-5-10(8-22)21-15-13-11(16(24)17-2)7-18-14(13)19-9-20-15/h3,7,9-10H,1,4-6,8H2,2H3,(H,17,24)(H2,18,19,20,21)/t10-/m1/s1
InChIKeyYRQWUIDCRIDNIO-SNVBAGLBSA-N
XLogP0.91
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 118115569) is N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)NC)c23)C1.
What is the InChIKey of N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YRQWUIDCRIDNIO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-3-12(23)22-6-4-5-10(8-22)21-15-13-11(16(24)17-2)7-18-14(13)19-9-20-15/h3,7,9-10H,1,4-6,8H2,2H3,(H,17,24)(H2,18,19,20,21)/t10-/m1/s1.
What are the key properties of N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 328.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118115569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).