7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C22H30N6O — CID 123502522

IUPAC7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCOCC1CC(Nc2cc(NCc3ccccc3)n3ncc(C(C)C)c3n2)CN1
InChIInChI=1S/C22H30N6O/c1-15(2)19-13-25-28-21(24-11-16-7-5-4-6-8-16)10-20(27-22(19)28)26-17-9-18(14-29-3)23-12-17/h4-8,10,13,15,17-18,23-24H,9,11-12,14H2,1-3H3,(H,26,27)
InChIKeySKTUBPSMXATCOD-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.25
Rot. Bonds8

About 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 123502522) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID123502522
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCOCC1CC(Nc2cc(NCc3ccccc3)n3ncc(C(C)C)c3n2)CN1
InChIInChI=1S/C22H30N6O/c1-15(2)19-13-25-28-21(24-11-16-7-5-4-6-8-16)10-20(27-22(19)28)26-17-9-18(14-29-3)23-12-17/h4-8,10,13,15,17-18,23-24H,9,11-12,14H2,1-3H3,(H,26,27)
InChIKeySKTUBPSMXATCOD-UHFFFAOYSA-N
XLogP3.25
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 123502522) is 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is COCC1CC(Nc2cc(NCc3ccccc3)n3ncc(C(C)C)c3n2)CN1.
What is the InChIKey of 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is SKTUBPSMXATCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15(2)19-13-25-28-21(24-11-16-7-5-4-6-8-16)10-20(27-22(19)28)26-17-9-18(14-29-3)23-12-17/h4-8,10,13,15,17-18,23-24H,9,11-12,14H2,1-3H3,(H,26,27).
What are the key properties of 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 394.52 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 123502522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).