N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine

C26H31N7O — CID 89332059

IUPACN-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine
SMILESCCCN(CCC)c1cc(OCCc2ccccn2)nc(/C=N/Nc2c[nH]c3ccccc23)n1
InChIInChI=1S/C26H31N7O/c1-3-14-33(15-4-2)25-17-26(34-16-12-20-9-7-8-13-27-20)31-24(30-25)19-29-32-23-18-28-22-11-6-5-10-21(22)23/h5-11,13,17-19,28,32H,3-4,12,14-16H2,1-2H3/b29-19+
InChIKeyGAUUKGCQHBQZKP-VUTHCHCSSA-N
MW457.58 g/mol
LogP5.05
Rot. Bonds12

About N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine

N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine (PubChem CID 89332059) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine.

Molecular Properties

Compound NameN-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine
PubChem CID89332059
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine
SMILESCCCN(CCC)c1cc(OCCc2ccccn2)nc(/C=N/Nc2c[nH]c3ccccc23)n1
InChIInChI=1S/C26H31N7O/c1-3-14-33(15-4-2)25-17-26(34-16-12-20-9-7-8-13-27-20)31-24(30-25)19-29-32-23-18-28-22-11-6-5-10-21(22)23/h5-11,13,17-19,28,32H,3-4,12,14-16H2,1-2H3/b29-19+
InChIKeyGAUUKGCQHBQZKP-VUTHCHCSSA-N
XLogP5.05
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine?
The IUPAC name of N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine (CID 89332059) is N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine.
What is the SMILES notation for N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine?
The canonical SMILES for N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine is CCCN(CCC)c1cc(OCCc2ccccn2)nc(/C=N/Nc2c[nH]c3ccccc23)n1.
What is the InChIKey of N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine?
The InChIKey is GAUUKGCQHBQZKP-VUTHCHCSSA-N. The full InChI is InChI=1S/C26H31N7O/c1-3-14-33(15-4-2)25-17-26(34-16-12-20-9-7-8-13-27-20)31-24(30-25)19-29-32-23-18-28-22-11-6-5-10-21(22)23/h5-11,13,17-19,28,32H,3-4,12,14-16H2,1-2H3/b29-19+.
What are the key properties of N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine?
N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine has a molecular weight of 457.58 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine is sourced from PubChem (CID 89332059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).