1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

C21H34N6O2 — CID 45170318

IUPAC1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESNc1ncc(CN2CCC(N3CCC(C(=O)NCC4CCCO4)CC3)CC2)cn1
InChIInChI=1S/C21H34N6O2/c22-21-24-12-16(13-25-21)15-26-7-5-18(6-8-26)27-9-3-17(4-10-27)20(28)23-14-19-2-1-11-29-19/h12-13,17-19H,1-11,14-15H2,(H,23,28)(H2,22,24,25)
InChIKeyQIAGGEJQJCCYBL-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.03
Rot. Bonds6

About 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 45170318) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
PubChem CID45170318
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESNc1ncc(CN2CCC(N3CCC(C(=O)NCC4CCCO4)CC3)CC2)cn1
InChIInChI=1S/C21H34N6O2/c22-21-24-12-16(13-25-21)15-26-7-5-18(6-8-26)27-9-3-17(4-10-27)20(28)23-14-19-2-1-11-29-19/h12-13,17-19H,1-11,14-15H2,(H,23,28)(H2,22,24,25)
InChIKeyQIAGGEJQJCCYBL-UHFFFAOYSA-N
XLogP1.03
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (CID 45170318) is 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is Nc1ncc(CN2CCC(N3CCC(C(=O)NCC4CCCO4)CC3)CC2)cn1.
What is the InChIKey of 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is QIAGGEJQJCCYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c22-21-24-12-16(13-25-21)15-26-7-5-18(6-8-26)27-9-3-17(4-10-27)20(28)23-14-19-2-1-11-29-19/h12-13,17-19H,1-11,14-15H2,(H,23,28)(H2,22,24,25).
What are the key properties of 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 45170318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).