4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide

C21H26N6O4 — CID 152628745

IUPAC4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)Nc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H26N6O4/c1-4-17(28)27-9-5-6-14(11-27)25-20-18(19(22)23-12-24-20)21(29)26-13-7-8-15(30-2)16(10-13)31-3/h4,7-8,10,12,14H,1,5-6,9,11H2,2-3H3,(H,26,29)(H3,22,23,24,25)/t14-/m1/s1
InChIKeyZDBKQNXYVGBOET-CQSZACIVSA-N
MW426.48 g/mol
LogP1.92
Rot. Bonds7

About 4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide

4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 152628745) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
PubChem CID152628745
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)Nc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H26N6O4/c1-4-17(28)27-9-5-6-14(11-27)25-20-18(19(22)23-12-24-20)21(29)26-13-7-8-15(30-2)16(10-13)31-3/h4,7-8,10,12,14H,1,5-6,9,11H2,2-3H3,(H,26,29)(H3,22,23,24,25)/t14-/m1/s1
InChIKeyZDBKQNXYVGBOET-CQSZACIVSA-N
XLogP1.92
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide (CID 152628745) is 4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)Nc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is ZDBKQNXYVGBOET-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-4-17(28)27-9-5-6-14(11-27)25-20-18(19(22)23-12-24-20)21(29)26-13-7-8-15(30-2)16(10-13)31-3/h4,7-8,10,12,14H,1,5-6,9,11H2,2-3H3,(H,26,29)(H3,22,23,24,25)/t14-/m1/s1.
What are the key properties of 4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide?
4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 152628745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).