(2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine

C21H27ClN4O — CID 135284515

IUPAC(2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)n2nc(C)cc2n1
InChIInChI=1S/C21H27ClN4O/c1-13(2)11-21(5,23)12-27-19-7-6-16(10-17(19)22)18-8-14(3)24-20-9-15(4)25-26(18)20/h6-10,13H,11-12,23H2,1-5H3/t21-/m0/s1
InChIKeyGRDOMDXTCHEOSF-NRFANRHFSA-N
MW386.93 g/mol
LogP4.81
Rot. Bonds6

About (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 135284515) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID135284515
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name(2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)n2nc(C)cc2n1
InChIInChI=1S/C21H27ClN4O/c1-13(2)11-21(5,23)12-27-19-7-6-16(10-17(19)22)18-8-14(3)24-20-9-15(4)25-26(18)20/h6-10,13H,11-12,23H2,1-5H3/t21-/m0/s1
InChIKeyGRDOMDXTCHEOSF-NRFANRHFSA-N
XLogP4.81
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-4-pyridazin-4-ylphenoxy)-2,4-dimethylpentan-2-amine
CID 150312529
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]-2-pyridinyl] carbamate
CID 118420360
1-[2-chloro-4-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 137459412
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine
CID 135284503
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
CID 137350692
(2S)-1-(4-imidazo[1,2-b]pyridazin-3-yl-2-methylphenoxy)-2,4-dimethylpentan-2-amine
CID 135390366
(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135284504
(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135390135
N-[7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]acetamide
CID 137459399
(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459404
2,4-dimethyl-1-(2-methyl-4-pyridin-4-ylphenoxy)pentan-2-amine
CID 151535069
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine (CID 135284515) is (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine is Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)n2nc(C)cc2n1.
What is the InChIKey of (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is GRDOMDXTCHEOSF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-13(2)11-21(5,23)12-27-19-7-6-16(10-17(19)22)18-8-14(3)24-20-9-15(4)25-26(18)20/h6-10,13H,11-12,23H2,1-5H3/t21-/m0/s1.
What are the key properties of (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 386.93 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 135284515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).