(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine

C19H23ClN4O — CID 135284504

IUPAC(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ncnc3[nH]ccc23)cc1Cl
InChIInChI=1S/C19H23ClN4O/c1-12(2)9-19(3,21)10-25-16-5-4-13(8-15(16)20)17-14-6-7-22-18(14)24-11-23-17/h4-8,11-12H,9-10,21H2,1-3H3,(H,22,23,24)/t19-/m0/s1
InChIKeyYQVLFMSBAWJDQO-IBGZPJMESA-N
MW358.87 g/mol
LogP4.42
Rot. Bonds6

About (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 135284504) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID135284504
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ncnc3[nH]ccc23)cc1Cl
InChIInChI=1S/C19H23ClN4O/c1-12(2)9-19(3,21)10-25-16-5-4-13(8-15(16)20)17-14-6-7-22-18(14)24-11-23-17/h4-8,11-12H,9-10,21H2,1-3H3,(H,22,23,24)/t19-/m0/s1
InChIKeyYQVLFMSBAWJDQO-IBGZPJMESA-N
XLogP4.42
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine with MolForge

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Related Compounds

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile
CID 137459390
1-(2-chloro-4-pyridazin-4-ylphenoxy)-2,4-dimethylpentan-2-amine
CID 150312529
[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158833
1-[2-chloro-4-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 137459412
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]-2-pyridinyl] carbamate
CID 118420360
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
CID 137350692
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine
CID 135284503
(2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135284515
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
(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459409
tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
CID 175068737
[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284786

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine (CID 135284504) is (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ncnc3[nH]ccc23)cc1Cl.
What is the InChIKey of (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is YQVLFMSBAWJDQO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-12(2)9-19(3,21)10-25-16-5-4-13(8-15(16)20)17-14-6-7-22-18(14)24-11-23-17/h4-8,11-12H,9-10,21H2,1-3H3,(H,22,23,24)/t19-/m0/s1.
What are the key properties of (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 358.87 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 135284504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).