4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine

C26H25FN6OS — CID 143736154

IUPAC4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccc(SN4CCC(Oc5ccncc5)CC4)cc3)n2)cc1
InChIInChI=1S/C26H25FN6OS/c27-19-1-3-20(4-2-19)30-25-11-16-29-26(32-25)31-21-5-7-24(8-6-21)35-33-17-12-23(13-18-33)34-22-9-14-28-15-10-22/h1-11,14-16,23H,12-13,17-18H2,(H2,29,30,31,32)
InChIKeyLASBBGNOTNWIHK-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.05
Rot. Bonds8

About 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine

4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine (PubChem CID 143736154) has the molecular formula C26H25FN6OS and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine
PubChem CID143736154
Molecular FormulaC26H25FN6OS
Molecular Weight488.59 g/mol
Exact Mass488.18
IUPAC Name4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccc(SN4CCC(Oc5ccncc5)CC4)cc3)n2)cc1
InChIInChI=1S/C26H25FN6OS/c27-19-1-3-20(4-2-19)30-25-11-16-29-26(32-25)31-21-5-7-24(8-6-21)35-33-17-12-23(13-18-33)34-22-9-14-28-15-10-22/h1-11,14-16,23H,12-13,17-18H2,(H2,29,30,31,32)
InChIKeyLASBBGNOTNWIHK-UHFFFAOYSA-N
XLogP6.05
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine (CID 143736154) is 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine is Fc1ccc(Nc2ccnc(Nc3ccc(SN4CCC(Oc5ccncc5)CC4)cc3)n2)cc1.
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine?
The InChIKey is LASBBGNOTNWIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6OS/c27-19-1-3-20(4-2-19)30-25-11-16-29-26(32-25)31-21-5-7-24(8-6-21)35-33-17-12-23(13-18-33)34-22-9-14-28-15-10-22/h1-11,14-16,23H,12-13,17-18H2,(H2,29,30,31,32).
What are the key properties of 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine?
4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine has a molecular weight of 488.59 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143736154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).