(1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C20H23FN4O2 — CID 155883217

IUPAC(1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@H]([C@H](CN)c2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23FN4O2/c1-11-14-6-7-25(20(14)24-10-23-11)17-8-15(18(26)19(17)27)16(9-22)12-2-4-13(21)5-3-12/h2-7,10,15-19,26-27H,8-9,22H2,1H3/t15-,16+,17+,18+,19-/m0/s1
InChIKeyNLIHGZACSWMNEW-VHPHOLNESA-N
MW370.43 g/mol
LogP1.90
Rot. Bonds4

About (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 155883217) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID155883217
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name(1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@H]([C@H](CN)c2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23FN4O2/c1-11-14-6-7-25(20(14)24-10-23-11)17-8-15(18(26)19(17)27)16(9-22)12-2-4-13(21)5-3-12/h2-7,10,15-19,26-27H,8-9,22H2,1H3/t15-,16+,17+,18+,19-/m0/s1
InChIKeyNLIHGZACSWMNEW-VHPHOLNESA-N
XLogP1.90
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 155883217) is (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is Cc1ncnc2c1ccn2[C@@H]1C[C@@H]([C@H](CN)c2ccc(F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is NLIHGZACSWMNEW-VHPHOLNESA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-11-14-6-7-25(20(14)24-10-23-11)17-8-15(18(26)19(17)27)16(9-22)12-2-4-13(21)5-3-12/h2-7,10,15-19,26-27H,8-9,22H2,1H3/t15-,16+,17+,18+,19-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 370.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[(1S)-2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 155883217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).