N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C22H38N6O — CID 53174273

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCNc1cc(N2CCCC(CCC(=O)NCC3CCCN3CC)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-3-11-23-20-14-21(26-17-25-20)28-13-5-7-18(16-28)9-10-22(29)24-15-19-8-6-12-27(19)4-2/h14,17-19H,3-13,15-16H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyDBTVTGAUTCUXIL-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.90
Rot. Bonds10

About N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 53174273) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
PubChem CID53174273
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCNc1cc(N2CCCC(CCC(=O)NCC3CCCN3CC)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-3-11-23-20-14-21(26-17-25-20)28-13-5-7-18(16-28)9-10-22(29)24-15-19-8-6-12-27(19)4-2/h14,17-19H,3-13,15-16H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyDBTVTGAUTCUXIL-UHFFFAOYSA-N
XLogP2.90
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 53174273) is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCCNc1cc(N2CCCC(CCC(=O)NCC3CCCN3CC)C2)ncn1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The InChIKey is DBTVTGAUTCUXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-3-11-23-20-14-21(26-17-25-20)28-13-5-7-18(16-28)9-10-22(29)24-15-19-8-6-12-27(19)4-2/h14,17-19H,3-13,15-16H2,1-2H3,(H,24,29)(H,23,25,26).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 402.59 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 53174273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).