[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate

C17H22FN9O4 — CID 175886687

IUPAC[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate
SMILESCOc1nn(CCO)cc1Nc1nc(N2C[C@@H](F)[C@H](OC(N)=O)C2)nc2c1ncn2C
InChIInChI=1S/C17H22FN9O4/c1-25-8-20-12-13(21-10-6-27(3-4-28)24-15(10)30-2)22-17(23-14(12)25)26-5-9(18)11(7-26)31-16(19)29/h6,8-9,11,28H,3-5,7H2,1-2H3,(H2,19,29)(H,21,22,23)/t9-,11-/m1/s1
InChIKeyYMJCHGFUDNPMKJ-MWLCHTKSSA-N
MW435.42 g/mol
LogP-0.07
Rot. Bonds7

About [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate

[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate (PubChem CID 175886687) has the molecular formula C17H22FN9O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate
PubChem CID175886687
Molecular FormulaC17H22FN9O4
Molecular Weight435.42 g/mol
Exact Mass435.18
IUPAC Name[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate
SMILESCOc1nn(CCO)cc1Nc1nc(N2C[C@@H](F)[C@H](OC(N)=O)C2)nc2c1ncn2C
InChIInChI=1S/C17H22FN9O4/c1-25-8-20-12-13(21-10-6-27(3-4-28)24-15(10)30-2)22-17(23-14(12)25)26-5-9(18)11(7-26)31-16(19)29/h6,8-9,11,28H,3-5,7H2,1-2H3,(H2,19,29)(H,21,22,23)/t9-,11-/m1/s1
InChIKeyYMJCHGFUDNPMKJ-MWLCHTKSSA-N
XLogP-0.07
TPSA158.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate (CID 175886687) is [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate is COc1nn(CCO)cc1Nc1nc(N2C[C@@H](F)[C@H](OC(N)=O)C2)nc2c1ncn2C.
What is the InChIKey of [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate?
The InChIKey is YMJCHGFUDNPMKJ-MWLCHTKSSA-N. The full InChI is InChI=1S/C17H22FN9O4/c1-25-8-20-12-13(21-10-6-27(3-4-28)24-15(10)30-2)22-17(23-14(12)25)26-5-9(18)11(7-26)31-16(19)29/h6,8-9,11,28H,3-5,7H2,1-2H3,(H2,19,29)(H,21,22,23)/t9-,11-/m1/s1.
What are the key properties of [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate?
[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate has a molecular weight of 435.42 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175886687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).