(3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine

C19H31N5 — CID 99827051

IUPAC(3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine
SMILESc1cnc(N2CCN(CCCN[C@@H]3CCC34CCCC4)CC2)nc1
InChIInChI=1S/C19H31N5/c1-2-7-19(6-1)8-5-17(19)20-11-4-12-23-13-15-24(16-14-23)18-21-9-3-10-22-18/h3,9-10,17,20H,1-2,4-8,11-16H2/t17-/m1/s1
InChIKeyKPSJJINCSXNEJJ-QGZVFWFLSA-N
MW329.49 g/mol
LogP2.30
Rot. Bonds6

About (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine

(3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine (PubChem CID 99827051) has the molecular formula C19H31N5 and a molecular weight of 329.49 g/mol. Its IUPAC name is (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine
PubChem CID99827051
Molecular FormulaC19H31N5
Molecular Weight329.49 g/mol
Exact Mass329.26
IUPAC Name(3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine
SMILESc1cnc(N2CCN(CCCN[C@@H]3CCC34CCCC4)CC2)nc1
InChIInChI=1S/C19H31N5/c1-2-7-19(6-1)8-5-17(19)20-11-4-12-23-13-15-24(16-14-23)18-21-9-3-10-22-18/h3,9-10,17,20H,1-2,4-8,11-16H2/t17-/m1/s1
InChIKeyKPSJJINCSXNEJJ-QGZVFWFLSA-N
XLogP2.30
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclopentanamine
CID 60849987
N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
CID 60853273
3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide
CID 54392178
2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 136539178
3-cyclopentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39539501
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-sulfonamide
CID 37302509
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride
CID 119901292
N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733377
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066
3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-sulfonamide
CID 46595882
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine?
The IUPAC name of (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine (CID 99827051) is (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine.
What is the SMILES notation for (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine?
The canonical SMILES for (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine is c1cnc(N2CCN(CCCN[C@@H]3CCC34CCCC4)CC2)nc1.
What is the InChIKey of (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine?
The InChIKey is KPSJJINCSXNEJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H31N5/c1-2-7-19(6-1)8-5-17(19)20-11-4-12-23-13-15-24(16-14-23)18-21-9-3-10-22-18/h3,9-10,17,20H,1-2,4-8,11-16H2/t17-/m1/s1.
What are the key properties of (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine?
(3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine has a molecular weight of 329.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine is sourced from PubChem (CID 99827051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).