(2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine

C21H30N4O — CID 145286199

IUPAC(2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine
SMILESCc1cc(C2=CC=NC3C(C)C=NN23)ccc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C21H30N4O/c1-14(2)11-21(5,22)13-26-19-7-6-17(10-15(19)3)18-8-9-23-20-16(4)12-24-25(18)20/h6-10,12,14,16,20H,11,13,22H2,1-5H3/t16?,20?,21-/m0/s1
InChIKeyFVQPDZGPTUNSHZ-LFNLJPBCSA-N
MW354.50 g/mol
LogP3.83
Rot. Bonds6

About (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine

(2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine (PubChem CID 145286199) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine
PubChem CID145286199
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine
SMILESCc1cc(C2=CC=NC3C(C)C=NN23)ccc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C21H30N4O/c1-14(2)11-21(5,22)13-26-19-7-6-17(10-15(19)3)18-8-9-23-20-16(4)12-24-25(18)20/h6-10,12,14,16,20H,11,13,22H2,1-5H3/t16?,20?,21-/m0/s1
InChIKeyFVQPDZGPTUNSHZ-LFNLJPBCSA-N
XLogP3.83
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine?
The IUPAC name of (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine (CID 145286199) is (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine is Cc1cc(C2=CC=NC3C(C)C=NN23)ccc1OC[C@@](C)(N)CC(C)C.
What is the InChIKey of (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine?
The InChIKey is FVQPDZGPTUNSHZ-LFNLJPBCSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14(2)11-21(5,22)13-26-19-7-6-17(10-15(19)3)18-8-9-23-20-16(4)12-24-25(18)20/h6-10,12,14,16,20H,11,13,22H2,1-5H3/t16?,20?,21-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine?
(2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine has a molecular weight of 354.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-[2-methyl-4-(3-methyl-3,3a-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]pentan-2-amine is sourced from PubChem (CID 145286199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).