(5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane

C28H46N6 — CID 144599674

IUPAC(5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane
SMILESC=N/C(C)=C\C(=C/C)c1nc(NC2(C)CCNCC2)c(=C(/CC)C2CC2)/c(=C\N)n1.CCCC
InChIInChI=1S/C24H36N6.C4H10/c1-6-17(14-16(3)26-5)22-28-20(15-25)21(19(7-2)18-8-9-18)23(29-22)30-24(4)10-12-27-13-11-24;1-3-4-2/h6,14-15,18,27H,5,7-13,25H2,1-4H3,(H,28,29,30);3-4H2,1-2H3/b16-14-,17-6+,20-15+,21-19-;
InChIKeyXHDNQZUOQGMBNR-KMKXMXPCSA-N
MW466.72 g/mol
LogP4.51
Rot. Bonds8

About (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane

(5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane (PubChem CID 144599674) has the molecular formula C28H46N6 and a molecular weight of 466.72 g/mol. Its IUPAC name is (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane.

Molecular Properties

Compound Name(5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane
PubChem CID144599674
Molecular FormulaC28H46N6
Molecular Weight466.72 g/mol
Exact Mass466.38
IUPAC Name(5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane
SMILESC=N/C(C)=C\C(=C/C)c1nc(NC2(C)CCNCC2)c(=C(/CC)C2CC2)/c(=C\N)n1.CCCC
InChIInChI=1S/C24H36N6.C4H10/c1-6-17(14-16(3)26-5)22-28-20(15-25)21(19(7-2)18-8-9-18)23(29-22)30-24(4)10-12-27-13-11-24;1-3-4-2/h6,14-15,18,27H,5,7-13,25H2,1-4H3,(H,28,29,30);3-4H2,1-2H3/b16-14-,17-6+,20-15+,21-19-;
InChIKeyXHDNQZUOQGMBNR-KMKXMXPCSA-N
XLogP4.51
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.72
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane?
The IUPAC name of (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane (CID 144599674) is (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane.
What is the SMILES notation for (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane?
The canonical SMILES for (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane is C=N/C(C)=C\C(=C/C)c1nc(NC2(C)CCNCC2)c(=C(/CC)C2CC2)/c(=C\N)n1.CCCC.
What is the InChIKey of (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane?
The InChIKey is XHDNQZUOQGMBNR-KMKXMXPCSA-N. The full InChI is InChI=1S/C24H36N6.C4H10/c1-6-17(14-16(3)26-5)22-28-20(15-25)21(19(7-2)18-8-9-18)23(29-22)30-24(4)10-12-27-13-11-24;1-3-4-2/h6,14-15,18,27H,5,7-13,25H2,1-4H3,(H,28,29,30);3-4H2,1-2H3/b16-14-,17-6+,20-15+,21-19-;.
What are the key properties of (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane?
(5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane has a molecular weight of 466.72 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-6-(aminomethylidene)-5-(1-cyclopropylpropylidene)-2-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-N-(4-methylpiperidin-4-yl)pyrimidin-4-amine;butane is sourced from PubChem (CID 144599674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).