2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide

C27H36N6O6 — CID 146294688

IUPAC2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide
SMILESC[C@@H]1O[C@@H](ONC(=O)c2cnc(N3CCC(CNCc4cn(C)c5ccccc45)CC3)nc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H36N6O6/c1-16-22(34)23(35)24(36)26(38-16)39-31-25(37)18-13-29-27(30-14-18)33-9-7-17(8-10-33)11-28-12-19-15-32(2)21-6-4-3-5-20(19)21/h3-6,13-17,22-24,26,28,34-36H,7-12H2,1-2H3,(H,31,37)/t16-,22+,23+,24-,26-/m0/s1
InChIKeyBUFYTCNJMWPIFE-LOKVVCKTSA-N
MW540.62 g/mol
LogP0.46
Rot. Bonds8

About 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide

2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide (PubChem CID 146294688) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide
PubChem CID146294688
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide
SMILESC[C@@H]1O[C@@H](ONC(=O)c2cnc(N3CCC(CNCc4cn(C)c5ccccc45)CC3)nc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H36N6O6/c1-16-22(34)23(35)24(36)26(38-16)39-31-25(37)18-13-29-27(30-14-18)33-9-7-17(8-10-33)11-28-12-19-15-32(2)21-6-4-3-5-20(19)21/h3-6,13-17,22-24,26,28,34-36H,7-12H2,1-2H3,(H,31,37)/t16-,22+,23+,24-,26-/m0/s1
InChIKeyBUFYTCNJMWPIFE-LOKVVCKTSA-N
XLogP0.46
TPSA154.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide (CID 146294688) is 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide is C[C@@H]1O[C@@H](ONC(=O)c2cnc(N3CCC(CNCc4cn(C)c5ccccc45)CC3)nc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide?
The InChIKey is BUFYTCNJMWPIFE-LOKVVCKTSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-16-22(34)23(35)24(36)26(38-16)39-31-25(37)18-13-29-27(30-14-18)33-9-7-17(8-10-33)11-28-12-19-15-32(2)21-6-4-3-5-20(19)21/h3-6,13-17,22-24,26,28,34-36H,7-12H2,1-2H3,(H,31,37)/t16-,22+,23+,24-,26-/m0/s1.
What are the key properties of 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide?
2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 0.46, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide is sourced from PubChem (CID 146294688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).