(Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine

C20H26N6 — CID 142511242

IUPAC(Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)C1=CC(=C2CCC2)N2C=C(N3CCN[C@@H](C)C3)C=CC2=N1
InChIInChI=1S/C20H26N6/c1-14-12-25(8-7-23-14)17-5-6-20-24-18(16(10-21)11-22)9-19(26(20)13-17)15-3-2-4-15/h5-6,9-11,13-14,21,23H,2-4,7-8,12,22H2,1H3/b16-11+,21-10+/t14-/m0/s1
InChIKeyXNPGRISYBBDKDC-KRBQYZODSA-N
MW350.47 g/mol
LogP2.22
Rot. Bonds3

About (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine

(Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine (PubChem CID 142511242) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine
PubChem CID142511242
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name(Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)C1=CC(=C2CCC2)N2C=C(N3CCN[C@@H](C)C3)C=CC2=N1
InChIInChI=1S/C20H26N6/c1-14-12-25(8-7-23-14)17-5-6-20-24-18(16(10-21)11-22)9-19(26(20)13-17)15-3-2-4-15/h5-6,9-11,13-14,21,23H,2-4,7-8,12,22H2,1H3/b16-11+,21-10+/t14-/m0/s1
InChIKeyXNPGRISYBBDKDC-KRBQYZODSA-N
XLogP2.22
TPSA80.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine (CID 142511242) is (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine is [H]/N=C/C(=C\N)C1=CC(=C2CCC2)N2C=C(N3CCN[C@@H](C)C3)C=CC2=N1.
What is the InChIKey of (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine?
The InChIKey is XNPGRISYBBDKDC-KRBQYZODSA-N. The full InChI is InChI=1S/C20H26N6/c1-14-12-25(8-7-23-14)17-5-6-20-24-18(16(10-21)11-22)9-19(26(20)13-17)15-3-2-4-15/h5-6,9-11,13-14,21,23H,2-4,7-8,12,22H2,1H3/b16-11+,21-10+/t14-/m0/s1.
What are the key properties of (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine?
(Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine has a molecular weight of 350.47 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-cyclobutylidene-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 142511242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).