(3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol

C28H35N5O2 — CID 143562571

IUPAC(3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol
SMILESCC(C)C(C)(c1ccc(/C(N)=C/C=C(\N)C(C)(C)O)cc1)c1ccc(OCc2ncccn2)cn1
InChIInChI=1S/C28H35N5O2/c1-19(2)28(5,25-14-11-22(17-33-25)35-18-26-31-15-6-16-32-26)21-9-7-20(8-10-21)23(29)12-13-24(30)27(3,4)34/h6-17,19,34H,18,29-30H2,1-5H3/b23-12-,24-13-
InChIKeyAAHJZHQPGOFRHR-KBZHBASMSA-N
MW473.62 g/mol
LogP4.33
Rot. Bonds9

About (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol

(3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol (PubChem CID 143562571) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol
PubChem CID143562571
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name(3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol
SMILESCC(C)C(C)(c1ccc(/C(N)=C/C=C(\N)C(C)(C)O)cc1)c1ccc(OCc2ncccn2)cn1
InChIInChI=1S/C28H35N5O2/c1-19(2)28(5,25-14-11-22(17-33-25)35-18-26-31-15-6-16-32-26)21-9-7-20(8-10-21)23(29)12-13-24(30)27(3,4)34/h6-17,19,34H,18,29-30H2,1-5H3/b23-12-,24-13-
InChIKeyAAHJZHQPGOFRHR-KBZHBASMSA-N
XLogP4.33
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol?
The IUPAC name of (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol (CID 143562571) is (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol.
What is the SMILES notation for (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol?
The canonical SMILES for (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol is CC(C)C(C)(c1ccc(/C(N)=C/C=C(\N)C(C)(C)O)cc1)c1ccc(OCc2ncccn2)cn1.
What is the InChIKey of (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol?
The InChIKey is AAHJZHQPGOFRHR-KBZHBASMSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-19(2)28(5,25-14-11-22(17-33-25)35-18-26-31-15-6-16-32-26)21-9-7-20(8-10-21)23(29)12-13-24(30)27(3,4)34/h6-17,19,34H,18,29-30H2,1-5H3/b23-12-,24-13-.
What are the key properties of (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol?
(3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol has a molecular weight of 473.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,6-diamino-2-methyl-6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]hexa-3,5-dien-2-ol is sourced from PubChem (CID 143562571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).