4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

C21H18N6 — CID 143557821

IUPAC4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc3[nH]nc(-c4ccc5c(c4)CCC=C5)c3c2)n1
InChIInChI=1S/C21H18N6/c22-21-23-10-9-19(25-21)24-16-7-8-18-17(12-16)20(27-26-18)15-6-5-13-3-1-2-4-14(13)11-15/h1,3,5-12H,2,4H2,(H,26,27)(H3,22,23,24,25)
InChIKeySHSGXRYXOSKUHQ-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.31
Rot. Bonds3

About 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 143557821) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
PubChem CID143557821
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc3[nH]nc(-c4ccc5c(c4)CCC=C5)c3c2)n1
InChIInChI=1S/C21H18N6/c22-21-23-10-9-19(25-21)24-16-7-8-18-17(12-16)20(27-26-18)15-6-5-13-3-1-2-4-14(13)11-15/h1,3,5-12H,2,4H2,(H,26,27)(H3,22,23,24,25)
InChIKeySHSGXRYXOSKUHQ-UHFFFAOYSA-N
XLogP4.31
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[3-(4-aminophenyl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024291
[4-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-3-yl]phenyl]methanol
CID 59024180
4-N-[3-(1H-pyrazol-4-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 135997586
4-N-(3-chloro-2H-indazol-5-yl)pyrimidine-2,4-diamine
CID 59024384
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
4-N-[2-[4-[(2-methyl-4-pyridinyl)amino]phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine
CID 126676641
5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-3-carbaldehyde
CID 57493629
4-N-(4-bromo-3-fluorophenyl)pyrimidine-2,4-diamine
CID 80843375
5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
CID 80760234
acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide
CID 160602526
4-N-[7-(1H-indol-6-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024147
4-(5-bromo-1H-indazol-3-yl)pyrimidin-2-amine
CID 170898403

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine (CID 143557821) is 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine is Nc1nccc(Nc2ccc3[nH]nc(-c4ccc5c(c4)CCC=C5)c3c2)n1.
What is the InChIKey of 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is SHSGXRYXOSKUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c22-21-23-10-9-19(25-21)24-16-7-8-18-17(12-16)20(27-26-18)15-6-5-13-3-1-2-4-14(13)11-15/h1,3,5-12H,2,4H2,(H,26,27)(H3,22,23,24,25).
What are the key properties of 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 354.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(7,8-dihydronaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143557821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).