[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol

C25H28ClFN6O — CID 11627178

IUPAC[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
SMILESC[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C25H28ClFN6O/c1-17-15-32(24-21(26)12-18(16-34)14-28-24)10-11-33(17)23-13-22(19-4-6-20(27)7-5-19)29-25(30-23)31-8-2-3-9-31/h4-7,12-14,17,34H,2-3,8-11,15-16H2,1H3/t17-/m1/s1
InChIKeyUXOMQBGWGTTXID-QGZVFWFLSA-N
MW482.99 g/mol
LogP4.14
Rot. Bonds5

About [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol

[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 11627178) has the molecular formula C25H28ClFN6O and a molecular weight of 482.99 g/mol. Its IUPAC name is [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
PubChem CID11627178
Molecular FormulaC25H28ClFN6O
Molecular Weight482.99 g/mol
Exact Mass482.20
IUPAC Name[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
SMILESC[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C25H28ClFN6O/c1-17-15-32(24-21(26)12-18(16-34)14-28-24)10-11-33(17)23-13-22(19-4-6-20(27)7-5-19)29-25(30-23)31-8-2-3-9-31/h4-7,12-14,17,34H,2-3,8-11,15-16H2,1H3/t17-/m1/s1
InChIKeyUXOMQBGWGTTXID-QGZVFWFLSA-N
XLogP4.14
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol (CID 11627178) is [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol is C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1.
What is the InChIKey of [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is UXOMQBGWGTTXID-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28ClFN6O/c1-17-15-32(24-21(26)12-18(16-34)14-28-24)10-11-33(17)23-13-22(19-4-6-20(27)7-5-19)29-25(30-23)31-8-2-3-9-31/h4-7,12-14,17,34H,2-3,8-11,15-16H2,1H3/t17-/m1/s1.
What are the key properties of [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 482.99 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 11627178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).