2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine

C35H54N6 — CID 167066107

IUPAC2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine
SMILESC=C/C=C(\N=C(C)\C(/C=C\C(C)CC)=C\C(C)C)C(=C)NC1=CN2CC(CCC(C)C)N=C2C=C1N1CCNCC1
InChIInChI=1S/C35H54N6/c1-10-12-32(37-28(8)30(21-26(5)6)15-14-27(7)11-2)29(9)38-33-24-41-23-31(16-13-25(3)4)39-35(41)22-34(33)40-19-17-36-18-20-40/h10,12,14-15,21-22,24-27,31,36,38H,1,9,11,13,16-20,23H2,2-8H3/b15-14-,30-21+,32-12-,37-28+
InChIKeyYKNHTFPMEAXDMW-RMUZBKONSA-N
MW558.86 g/mol
LogP6.97
Rot. Bonds14

About 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine

2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine (PubChem CID 167066107) has the molecular formula C35H54N6 and a molecular weight of 558.86 g/mol. Its IUPAC name is 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine.

Molecular Properties

Compound Name2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine
PubChem CID167066107
Molecular FormulaC35H54N6
Molecular Weight558.86 g/mol
Exact Mass558.44
IUPAC Name2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine
SMILESC=C/C=C(\N=C(C)\C(/C=C\C(C)CC)=C\C(C)C)C(=C)NC1=CN2CC(CCC(C)C)N=C2C=C1N1CCNCC1
InChIInChI=1S/C35H54N6/c1-10-12-32(37-28(8)30(21-26(5)6)15-14-27(7)11-2)29(9)38-33-24-41-23-31(16-13-25(3)4)39-35(41)22-34(33)40-19-17-36-18-20-40/h10,12,14-15,21-22,24-27,31,36,38H,1,9,11,13,16-20,23H2,2-8H3/b15-14-,30-21+,32-12-,37-28+
InChIKeyYKNHTFPMEAXDMW-RMUZBKONSA-N
XLogP6.97
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 56.97
H-Bond Donors ≤ 52
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 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine?
The IUPAC name of 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine (CID 167066107) is 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine.
What is the SMILES notation for 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine?
The canonical SMILES for 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine is C=C/C=C(\N=C(C)\C(/C=C\C(C)CC)=C\C(C)C)C(=C)NC1=CN2CC(CCC(C)C)N=C2C=C1N1CCNCC1.
What is the InChIKey of 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine?
The InChIKey is YKNHTFPMEAXDMW-RMUZBKONSA-N. The full InChI is InChI=1S/C35H54N6/c1-10-12-32(37-28(8)30(21-26(5)6)15-14-27(7)11-2)29(9)38-33-24-41-23-31(16-13-25(3)4)39-35(41)22-34(33)40-19-17-36-18-20-40/h10,12,14-15,21-22,24-27,31,36,38H,1,9,11,13,16-20,23H2,2-8H3/b15-14-,30-21+,32-12-,37-28+.
What are the key properties of 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine?
2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine has a molecular weight of 558.86 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine is sourced from PubChem (CID 167066107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).