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

C19H20F2N4O3 — CID 138521108

IUPAC3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
SMILESCc1nc(N)nc2c1ccn2C1CC([C@@H](O)c2ccc(F)c(F)c2)C(O)C1O
InChIInChI=1S/C19H20F2N4O3/c1-8-10-4-5-25(18(10)24-19(22)23-8)14-7-11(16(27)17(14)28)15(26)9-2-3-12(20)13(21)6-9/h2-6,11,14-17,26-28H,7H2,1H3,(H2,22,23,24)/t11?,14?,15-,16?,17?/m0/s1
InChIKeySDRRUWHGQSBVST-KNIYOVHTSA-N
MW390.39 g/mol
LogP1.62
Rot. Bonds3

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

3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol (PubChem CID 138521108) has the molecular formula C19H20F2N4O3 and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
PubChem CID138521108
Molecular FormulaC19H20F2N4O3
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
SMILESCc1nc(N)nc2c1ccn2C1CC([C@@H](O)c2ccc(F)c(F)c2)C(O)C1O
InChIInChI=1S/C19H20F2N4O3/c1-8-10-4-5-25(18(10)24-19(22)23-8)14-7-11(16(27)17(14)28)15(26)9-2-3-12(20)13(21)6-9/h2-6,11,14-17,26-28H,7H2,1H3,(H2,22,23,24)/t11?,14?,15-,16?,17?/m0/s1
InChIKeySDRRUWHGQSBVST-KNIYOVHTSA-N
XLogP1.62
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
The IUPAC name of 3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol (CID 138521108) is 3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
The canonical SMILES for 3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol is Cc1nc(N)nc2c1ccn2C1CC([C@@H](O)c2ccc(F)c(F)c2)C(O)C1O.
What is the InChIKey of 3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
The InChIKey is SDRRUWHGQSBVST-KNIYOVHTSA-N. The full InChI is InChI=1S/C19H20F2N4O3/c1-8-10-4-5-25(18(10)24-19(22)23-8)14-7-11(16(27)17(14)28)15(26)9-2-3-12(20)13(21)6-9/h2-6,11,14-17,26-28H,7H2,1H3,(H2,22,23,24)/t11?,14?,15-,16?,17?/m0/s1.
What are the key properties of 3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol has a molecular weight of 390.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 138521108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).