(1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine

C23H21ClFN5 — CID 167494597

IUPAC(1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine
SMILESC[C@H]1c2ccc(F)cc2[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1Cc1ccccc1
InChIInChI=1S/C23H21ClFN5/c1-14-17-8-7-16(25)11-19(17)20(13-30(14)12-15-5-3-2-4-6-15)27-22-18-9-10-26-21(18)28-23(24)29-22/h2-11,14,20H,12-13H2,1H3,(H2,26,27,28,29)/t14-,20-/m0/s1
InChIKeyBMZVGMMACPNOEW-XOBRGWDASA-N
MW421.91 g/mol
LogP5.48
Rot. Bonds4

About (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine

(1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine (PubChem CID 167494597) has the molecular formula C23H21ClFN5 and a molecular weight of 421.91 g/mol. Its IUPAC name is (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine.

Molecular Properties

Compound Name(1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine
PubChem CID167494597
Molecular FormulaC23H21ClFN5
Molecular Weight421.91 g/mol
Exact Mass421.15
IUPAC Name(1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine
SMILESC[C@H]1c2ccc(F)cc2[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1Cc1ccccc1
InChIInChI=1S/C23H21ClFN5/c1-14-17-8-7-16(25)11-19(17)20(13-30(14)12-15-5-3-2-4-6-15)27-22-18-9-10-26-21(18)28-23(24)29-22/h2-11,14,20H,12-13H2,1H3,(H2,26,27,28,29)/t14-,20-/m0/s1
InChIKeyBMZVGMMACPNOEW-XOBRGWDASA-N
XLogP5.48
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine?
The IUPAC name of (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine (CID 167494597) is (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine.
What is the SMILES notation for (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine?
The canonical SMILES for (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine is C[C@H]1c2ccc(F)cc2[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1Cc1ccccc1.
What is the InChIKey of (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine?
The InChIKey is BMZVGMMACPNOEW-XOBRGWDASA-N. The full InChI is InChI=1S/C23H21ClFN5/c1-14-17-8-7-16(25)11-19(17)20(13-30(14)12-15-5-3-2-4-6-15)27-22-18-9-10-26-21(18)28-23(24)29-22/h2-11,14,20H,12-13H2,1H3,(H2,26,27,28,29)/t14-,20-/m0/s1.
What are the key properties of (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine?
(1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine has a molecular weight of 421.91 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-benzyl-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-4-amine is sourced from PubChem (CID 167494597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).