[4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone

C19H22ClFN6O2 — CID 11502675

IUPAC[4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESNc1nc(N2C[C@@H](O)[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)ncc1F
InChIInChI=1S/C19H22ClFN6O2/c20-13-3-1-12(2-4-13)18(29)26-7-5-25(6-8-26)15-10-27(11-16(15)28)19-23-9-14(21)17(22)24-19/h1-4,9,15-16,28H,5-8,10-11H2,(H2,22,23,24)/t15-,16-/m1/s1
InChIKeyOLNKMQADSRRRQL-HZPDHXFCSA-N
MW420.88 g/mol
LogP0.86
Rot. Bonds3

About [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone

[4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 11502675) has the molecular formula C19H22ClFN6O2 and a molecular weight of 420.88 g/mol. Its IUPAC name is [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
PubChem CID11502675
Molecular FormulaC19H22ClFN6O2
Molecular Weight420.88 g/mol
Exact Mass420.15
IUPAC Name[4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESNc1nc(N2C[C@@H](O)[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)ncc1F
InChIInChI=1S/C19H22ClFN6O2/c20-13-3-1-12(2-4-13)18(29)26-7-5-25(6-8-26)15-10-27(11-16(15)28)19-23-9-14(21)17(22)24-19/h1-4,9,15-16,28H,5-8,10-11H2,(H2,22,23,24)/t15-,16-/m1/s1
InChIKeyOLNKMQADSRRRQL-HZPDHXFCSA-N
XLogP0.86
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone (CID 11502675) is [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone is Nc1nc(N2C[C@@H](O)[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)ncc1F.
What is the InChIKey of [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is OLNKMQADSRRRQL-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H22ClFN6O2/c20-13-3-1-12(2-4-13)18(29)26-7-5-25(6-8-26)15-10-27(11-16(15)28)19-23-9-14(21)17(22)24-19/h1-4,9,15-16,28H,5-8,10-11H2,(H2,22,23,24)/t15-,16-/m1/s1.
What are the key properties of [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
[4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 420.88 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4R)-1-(4-amino-5-fluoropyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 11502675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).