2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

About 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 88869920) has the molecular formula C25H33ClN6O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name	2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
PubChem CID	88869920
Molecular Formula	C25H33ClN6O3
Molecular Weight	501.03 g/mol
Exact Mass	500.23
IUPAC Name	2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILES	O=C(NOC1CCCCO1)c1cnc(N2CCC(CNCC3CNc4ccc(Cl)cc43)CC2)nc1
InChI	InChI=1S/C25H33ClN6O3/c26-20-4-5-22-21(11-20)18(14-28-22)13-27-12-17-6-8-32(9-7-17)25-29-15-19(16-30-25)24(33)31-35-23-3-1-2-10-34-23/h4-5,11,15-18,23,27-28H,1-3,6-10,12-14H2,(H,31,33)
InChIKey	CPEJJBXLTPBMHS-UHFFFAOYSA-N
XLogP	3.33
TPSA	100.64 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 88869920) is 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is O=C(NOC1CCCCO1)c1cnc(N2CCC(CNCC3CNc4ccc(Cl)cc43)CC2)nc1.

What is the InChIKey of 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?

The InChIKey is CPEJJBXLTPBMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3/c26-20-4-5-22-21(11-20)18(14-28-22)13-27-12-17-6-8-32(9-7-17)25-29-15-19(16-30-25)24(33)31-35-23-3-1-2-10-34-23/h4-5,11,15-18,23,27-28H,1-3,6-10,12-14H2,(H,31,33).

What are the key properties of 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?

2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 501.03 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 88869920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).