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

C26H29Cl2FN6O — CID 11599006

IUPAC[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
SMILESCC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(CO)cc3Cl)C[C@H]2C)n1
InChIInChI=1S/C26H29Cl2FN6O/c1-16-4-3-7-35(16)26-31-23(19-5-6-22(29)20(27)11-19)12-24(32-26)34-9-8-33(14-17(34)2)25-21(28)10-18(15-36)13-30-25/h5-6,10-13,16-17,36H,3-4,7-9,14-15H2,1-2H3/t16?,17-/m1/s1
InChIKeyWIIDKIKTQODSOJ-ZYMOGRSISA-N
MW531.46 g/mol
LogP5.18
Rot. Bonds5

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

[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 11599006) has the molecular formula C26H29Cl2FN6O and a molecular weight of 531.46 g/mol. Its IUPAC name is [5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
PubChem CID11599006
Molecular FormulaC26H29Cl2FN6O
Molecular Weight531.46 g/mol
Exact Mass530.18
IUPAC Name[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
SMILESCC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(CO)cc3Cl)C[C@H]2C)n1
InChIInChI=1S/C26H29Cl2FN6O/c1-16-4-3-7-35(16)26-31-23(19-5-6-22(29)20(27)11-19)12-24(32-26)34-9-8-33(14-17(34)2)25-21(28)10-18(15-36)13-30-25/h5-6,10-13,16-17,36H,3-4,7-9,14-15H2,1-2H3/t16?,17-/m1/s1
InChIKeyWIIDKIKTQODSOJ-ZYMOGRSISA-N
XLogP5.18
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 55.18
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-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol (CID 11599006) is [5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol is CC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(CO)cc3Cl)C[C@H]2C)n1.
What is the InChIKey of [5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is WIIDKIKTQODSOJ-ZYMOGRSISA-N. The full InChI is InChI=1S/C26H29Cl2FN6O/c1-16-4-3-7-35(16)26-31-23(19-5-6-22(29)20(27)11-19)12-24(32-26)34-9-8-33(14-17(34)2)25-21(28)10-18(15-36)13-30-25/h5-6,10-13,16-17,36H,3-4,7-9,14-15H2,1-2H3/t16?,17-/m1/s1.
What are the key properties of [5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 531.46 g/mol, XLogP of 5.18, 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-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 11599006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).