4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine

C22H22N8 — CID 89336343

IUPAC4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine
SMILESC=C(NCc1cccc(-n2nnc3cnc(Nc4ccc(N)cc4)nc32)c1)C1CC1
InChIInChI=1S/C22H22N8/c1-14(16-5-6-16)24-12-15-3-2-4-19(11-15)30-21-20(28-29-30)13-25-22(27-21)26-18-9-7-17(23)8-10-18/h2-4,7-11,13,16,24H,1,5-6,12,23H2,(H,25,26,27)
InChIKeyKPOUUHHWNOLXRF-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.55
Rot. Bonds7

About 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine

4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine (PubChem CID 89336343) has the molecular formula C22H22N8 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine
PubChem CID89336343
Molecular FormulaC22H22N8
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine
SMILESC=C(NCc1cccc(-n2nnc3cnc(Nc4ccc(N)cc4)nc32)c1)C1CC1
InChIInChI=1S/C22H22N8/c1-14(16-5-6-16)24-12-15-3-2-4-19(11-15)30-21-20(28-29-30)13-25-22(27-21)26-18-9-7-17(23)8-10-18/h2-4,7-11,13,16,24H,1,5-6,12,23H2,(H,25,26,27)
InChIKeyKPOUUHHWNOLXRF-UHFFFAOYSA-N
XLogP3.55
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine (CID 89336343) is 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine is C=C(NCc1cccc(-n2nnc3cnc(Nc4ccc(N)cc4)nc32)c1)C1CC1.
What is the InChIKey of 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine?
The InChIKey is KPOUUHHWNOLXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8/c1-14(16-5-6-16)24-12-15-3-2-4-19(11-15)30-21-20(28-29-30)13-25-22(27-21)26-18-9-7-17(23)8-10-18/h2-4,7-11,13,16,24H,1,5-6,12,23H2,(H,25,26,27).
What are the key properties of 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine?
4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine has a molecular weight of 398.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine is sourced from PubChem (CID 89336343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).