4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C16H20N6O2 — CID 118115785

IUPAC4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(N)=O)c23)CC[C@@H]1C
InChIInChI=1S/C16H20N6O2/c1-3-12(23)22-7-10(5-4-9(22)2)21-16-13-11(14(17)24)6-18-15(13)19-8-20-16/h3,6,8-10H,1,4-5,7H2,2H3,(H2,17,24)(H2,18,19,20,21)/t9-,10+/m0/s1
InChIKeyASWWIHMZBZQNBG-VHSXEESVSA-N
MW328.38 g/mol
LogP1.03
Rot. Bonds4

About 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118115785) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID118115785
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(N)=O)c23)CC[C@@H]1C
InChIInChI=1S/C16H20N6O2/c1-3-12(23)22-7-10(5-4-9(22)2)21-16-13-11(14(17)24)6-18-15(13)19-8-20-16/h3,6,8-10H,1,4-5,7H2,2H3,(H2,17,24)(H2,18,19,20,21)/t9-,10+/m0/s1
InChIKeyASWWIHMZBZQNBG-VHSXEESVSA-N
XLogP1.03
TPSA117.00 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 ≤ 51.03
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 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 118115785) is 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(N)=O)c23)CC[C@@H]1C.
What is the InChIKey of 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ASWWIHMZBZQNBG-VHSXEESVSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-3-12(23)22-7-10(5-4-9(22)2)21-16-13-11(14(17)24)6-18-15(13)19-8-20-16/h3,6,8-10H,1,4-5,7H2,2H3,(H2,17,24)(H2,18,19,20,21)/t9-,10+/m0/s1.
What are the key properties of 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-[[(3R,6S)-6-methyl-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 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118115785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).