6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C22H22N6O — CID 42668202

IUPAC6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccccc1-c1nc(NCC2CC2)nc2nn(-c3ccccc3)c(N)c12
InChIInChI=1S/C22H22N6O/c1-29-17-10-6-5-9-16(17)19-18-20(23)28(15-7-3-2-4-8-15)27-21(18)26-22(25-19)24-13-14-11-12-14/h2-10,14H,11-13,23H2,1H3,(H,24,26,27)
InChIKeyYVEXNIZLQDHIKB-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.90
Rot. Bonds6

About 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668202) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668202
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccccc1-c1nc(NCC2CC2)nc2nn(-c3ccccc3)c(N)c12
InChIInChI=1S/C22H22N6O/c1-29-17-10-6-5-9-16(17)19-18-20(23)28(15-7-3-2-4-8-15)27-21(18)26-22(25-19)24-13-14-11-12-14/h2-10,14H,11-13,23H2,1H3,(H,24,26,27)
InChIKeyYVEXNIZLQDHIKB-UHFFFAOYSA-N
XLogP3.90
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668202) is 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccccc1-c1nc(NCC2CC2)nc2nn(-c3ccccc3)c(N)c12.
What is the InChIKey of 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is YVEXNIZLQDHIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-29-17-10-6-5-9-16(17)19-18-20(23)28(15-7-3-2-4-8-15)27-21(18)26-22(25-19)24-13-14-11-12-14/h2-10,14H,11-13,23H2,1H3,(H,24,26,27).
What are the key properties of 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 386.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).