6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H16ClF2N5 — CID 155067008

IUPAC6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H](N)Cc1[nH]c2nc(Cl)nc(NCc3ccccc3F)c2c1F
InChIInChI=1S/C16H16ClF2N5/c1-8(20)6-11-13(19)12-14(23-16(17)24-15(12)22-11)21-7-9-4-2-3-5-10(9)18/h2-5,8H,6-7,20H2,1H3,(H2,21,22,23,24)/t8-/m0/s1
InChIKeyAFGOICKXYHIABN-QMMMGPOBSA-N
MW351.79 g/mol
LogP3.39
Rot. Bonds5

About 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155067008) has the molecular formula C16H16ClF2N5 and a molecular weight of 351.79 g/mol. Its IUPAC name is 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155067008
Molecular FormulaC16H16ClF2N5
Molecular Weight351.79 g/mol
Exact Mass351.11
IUPAC Name6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H](N)Cc1[nH]c2nc(Cl)nc(NCc3ccccc3F)c2c1F
InChIInChI=1S/C16H16ClF2N5/c1-8(20)6-11-13(19)12-14(23-16(17)24-15(12)22-11)21-7-9-4-2-3-5-10(9)18/h2-5,8H,6-7,20H2,1H3,(H2,21,22,23,24)/t8-/m0/s1
InChIKeyAFGOICKXYHIABN-QMMMGPOBSA-N
XLogP3.39
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminopropyl)-2-chloro-5-fluoro-N-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175574729
6-(2-aminobutyl)-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175574693
2-chloro-6-ethyl-N-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 93214219
6-chloro-4-N-ethyl-2-N-[(2-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 80776835
6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457301
6-[(2S)-2-aminopropyl]-2-chloro-7-ethyl-5-fluoro-N-(furan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 164865775
6-(2-aminopropyl)-2-chloro-7-ethyl-5-fluoro-N-(furan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175574671
6-chloro-N-[(2-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-amine
CID 63271586
6-bromo-2-chloro-N-[(2-fluorophenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114610
2-tert-butyl-6-chloro-N-[(2-fluorophenyl)methyl]-5-methylpyrimidin-4-amine
CID 80979589
N-[(2-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28551331
2-chloro-N-[(2-fluorophenyl)methyl]-6-propylpyrimidin-4-amine
CID 82460814

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155067008) is 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@H](N)Cc1[nH]c2nc(Cl)nc(NCc3ccccc3F)c2c1F.
What is the InChIKey of 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AFGOICKXYHIABN-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16ClF2N5/c1-8(20)6-11-13(19)12-14(23-16(17)24-15(12)22-11)21-7-9-4-2-3-5-10(9)18/h2-5,8H,6-7,20H2,1H3,(H2,21,22,23,24)/t8-/m0/s1.
What are the key properties of 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 351.79 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155067008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).