6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol

C26H35N7O3 — CID 142428492

IUPAC6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
SMILESCC(=O)N1CCC(Nc2cc(C(N)=O)ncn2)CC1.CC(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C14H18N2O.C12H17N5O2/c1-10(17)8-16-7-6-12-11-4-2-3-5-13(11)15-14(12)9-16;1-8(18)17-4-2-9(3-5-17)16-11-6-10(12(13)19)14-7-15-11/h2-5,10,15,17H,6-9H2,1H3;6-7,9H,2-5H2,1H3,(H2,13,19)(H,14,15,16)
InChIKeyGUWAIWWNYKXUNZ-UHFFFAOYSA-N
MW493.61 g/mol
LogP1.91
Rot. Bonds5

About 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol

6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol (PubChem CID 142428492) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
PubChem CID142428492
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
SMILESCC(=O)N1CCC(Nc2cc(C(N)=O)ncn2)CC1.CC(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C14H18N2O.C12H17N5O2/c1-10(17)8-16-7-6-12-11-4-2-3-5-13(11)15-14(12)9-16;1-8(18)17-4-2-9(3-5-17)16-11-6-10(12(13)19)14-7-15-11/h2-5,10,15,17H,6-9H2,1H3;6-7,9H,2-5H2,1H3,(H2,13,19)(H,14,15,16)
InChIKeyGUWAIWWNYKXUNZ-UHFFFAOYSA-N
XLogP1.91
TPSA140.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol (CID 142428492) is 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol.
What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol is CC(=O)N1CCC(Nc2cc(C(N)=O)ncn2)CC1.CC(O)CN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
The InChIKey is GUWAIWWNYKXUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O.C12H17N5O2/c1-10(17)8-16-7-6-12-11-4-2-3-5-13(11)15-14(12)9-16;1-8(18)17-4-2-9(3-5-17)16-11-6-10(12(13)19)14-7-15-11/h2-5,10,15,17H,6-9H2,1H3;6-7,9H,2-5H2,1H3,(H2,13,19)(H,14,15,16).
What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol has a molecular weight of 493.61 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol is sourced from PubChem (CID 142428492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).