(3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol

C28H35N7O2 — CID 90400355

IUPAC(3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C(/N)N1CCN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CC1)C(C)(C)O
InChIInChI=1S/C28H35N7O2/c1-5-6-19(27(2,3)36)15-24(29)34-11-13-35(14-12-34)25-17-23(30-18-31-25)26-21-16-20(37-28(4)9-10-28)7-8-22(21)32-33-26/h5-8,15-18,36H,1,9-14,29H2,2-4H3,(H,32,33)/b19-6+,24-15+
InChIKeyFBOJFVQDQAHMKR-HXZUQNEASA-N
MW501.64 g/mol
LogP3.76
Rot. Bonds8

About (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol

(3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol (PubChem CID 90400355) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol
PubChem CID90400355
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name(3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C(/N)N1CCN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CC1)C(C)(C)O
InChIInChI=1S/C28H35N7O2/c1-5-6-19(27(2,3)36)15-24(29)34-11-13-35(14-12-34)25-17-23(30-18-31-25)26-21-16-20(37-28(4)9-10-28)7-8-22(21)32-33-26/h5-8,15-18,36H,1,9-14,29H2,2-4H3,(H,32,33)/b19-6+,24-15+
InChIKeyFBOJFVQDQAHMKR-HXZUQNEASA-N
XLogP3.76
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol?
The IUPAC name of (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol (CID 90400355) is (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol.
What is the SMILES notation for (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol?
The canonical SMILES for (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol is C=C/C=C(\C=C(/N)N1CCN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CC1)C(C)(C)O.
What is the InChIKey of (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol?
The InChIKey is FBOJFVQDQAHMKR-HXZUQNEASA-N. The full InChI is InChI=1S/C28H35N7O2/c1-5-6-19(27(2,3)36)15-24(29)34-11-13-35(14-12-34)25-17-23(30-18-31-25)26-21-16-20(37-28(4)9-10-28)7-8-22(21)32-33-26/h5-8,15-18,36H,1,9-14,29H2,2-4H3,(H,32,33)/b19-6+,24-15+.
What are the key properties of (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol?
(3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol has a molecular weight of 501.64 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-2-amino-2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethenyl]-2-methylhexa-3,5-dien-2-ol is sourced from PubChem (CID 90400355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).