5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C25H31N5O — CID 89304730

IUPAC5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=C(CCOC)N1CCN(c2nc(C3CC3)c(-c3cccc(N)c3)cc2C#N)C[C@H]1C
InChIInChI=1S/C25H31N5O/c1-17(9-12-31-3)30-11-10-29(16-18(30)2)25-21(15-26)14-23(24(28-25)19-7-8-19)20-5-4-6-22(27)13-20/h4-6,13-14,18-19H,1,7-12,16,27H2,2-3H3/t18-/m1/s1
InChIKeySHMPUDDQXYEITC-GOSISDBHSA-N
MW417.56 g/mol
LogP4.14
Rot. Bonds7

About 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 89304730) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID89304730
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=C(CCOC)N1CCN(c2nc(C3CC3)c(-c3cccc(N)c3)cc2C#N)C[C@H]1C
InChIInChI=1S/C25H31N5O/c1-17(9-12-31-3)30-11-10-29(16-18(30)2)25-21(15-26)14-23(24(28-25)19-7-8-19)20-5-4-6-22(27)13-20/h4-6,13-14,18-19H,1,7-12,16,27H2,2-3H3/t18-/m1/s1
InChIKeySHMPUDDQXYEITC-GOSISDBHSA-N
XLogP4.14
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123761611
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-[3-(5-methylidene-2H-pyrrol-1-yl)phenyl]pyridine-3-carbonitrile
CID 135292159
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288553
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745
N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile
CID 71119525
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119175
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-methylpyrazol-3-yl)pyridine-3-carbonitrile
CID 71119233

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 89304730) is 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C=C(CCOC)N1CCN(c2nc(C3CC3)c(-c3cccc(N)c3)cc2C#N)C[C@H]1C.
What is the InChIKey of 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SHMPUDDQXYEITC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N5O/c1-17(9-12-31-3)30-11-10-29(16-18(30)2)25-21(15-26)14-23(24(28-25)19-7-8-19)20-5-4-6-22(27)13-20/h4-6,13-14,18-19H,1,7-12,16,27H2,2-3H3/t18-/m1/s1.
What are the key properties of 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 417.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 89304730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).