N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide

C22H27N7O2 — CID 11996186

IUPACN-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide
SMILESCN1CCN(Cc2ccc3c4c([nH]c3c2)CN(c2ncc(C(=O)NO)cn2)CC4)CC1
InChIInChI=1S/C22H27N7O2/c1-27-6-8-28(9-7-27)13-15-2-3-17-18-4-5-29(14-20(18)25-19(17)10-15)22-23-11-16(12-24-22)21(30)26-31/h2-3,10-12,25,31H,4-9,13-14H2,1H3,(H,26,30)
InChIKeyLWGAYSLFIWYAAP-UHFFFAOYSA-N
MW421.51 g/mol
LogP1.39
Rot. Bonds4

About N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide (PubChem CID 11996186) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide
PubChem CID11996186
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide
SMILESCN1CCN(Cc2ccc3c4c([nH]c3c2)CN(c2ncc(C(=O)NO)cn2)CC4)CC1
InChIInChI=1S/C22H27N7O2/c1-27-6-8-28(9-7-27)13-15-2-3-17-18-4-5-29(14-20(18)25-19(17)10-15)22-23-11-16(12-24-22)21(30)26-31/h2-3,10-12,25,31H,4-9,13-14H2,1H3,(H,26,30)
InChIKeyLWGAYSLFIWYAAP-UHFFFAOYSA-N
XLogP1.39
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide (CID 11996186) is N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide is CN1CCN(Cc2ccc3c4c([nH]c3c2)CN(c2ncc(C(=O)NO)cn2)CC4)CC1.
What is the InChIKey of N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is LWGAYSLFIWYAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-27-6-8-28(9-7-27)13-15-2-3-17-18-4-5-29(14-20(18)25-19(17)10-15)22-23-11-16(12-24-22)21(30)26-31/h2-3,10-12,25,31H,4-9,13-14H2,1H3,(H,26,30).
What are the key properties of N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[7-[(4-methylpiperazin-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 11996186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).