(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

C26H28Cl2FN5O3 — CID 69069866

IUPAC(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESO=C(O)N(Cc1cc(Cl)ccc1Cl)c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1
InChIInChI=1S/C26H28Cl2FN5O3/c27-19-5-7-21(28)18(15-19)17-34(26(35)36)24-9-10-30-25(32-24)31-20-6-8-23(22(29)16-20)37-14-4-13-33-11-2-1-3-12-33/h5-10,15-16H,1-4,11-14,17H2,(H,35,36)(H,30,31,32)
InChIKeyRMXTWIXHXVBKLG-UHFFFAOYSA-N
MW548.45 g/mol
LogP6.61
Rot. Bonds10

About (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69069866) has the molecular formula C26H28Cl2FN5O3 and a molecular weight of 548.45 g/mol. Its IUPAC name is (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69069866
Molecular FormulaC26H28Cl2FN5O3
Molecular Weight548.45 g/mol
Exact Mass547.16
IUPAC Name(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESO=C(O)N(Cc1cc(Cl)ccc1Cl)c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1
InChIInChI=1S/C26H28Cl2FN5O3/c27-19-5-7-21(28)18(15-19)17-34(26(35)36)24-9-10-30-25(32-24)31-20-6-8-23(22(29)16-20)37-14-4-13-33-11-2-1-3-12-33/h5-10,15-16H,1-4,11-14,17H2,(H,35,36)(H,30,31,32)
InChIKeyRMXTWIXHXVBKLG-UHFFFAOYSA-N
XLogP6.61
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (CID 69069866) is (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is O=C(O)N(Cc1cc(Cl)ccc1Cl)c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1.
What is the InChIKey of (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is RMXTWIXHXVBKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O3/c27-19-5-7-21(28)18(15-19)17-34(26(35)36)24-9-10-30-25(32-24)31-20-6-8-23(22(29)16-20)37-14-4-13-33-11-2-1-3-12-33/h5-10,15-16H,1-4,11-14,17H2,(H,35,36)(H,30,31,32).
What are the key properties of (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 548.45 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69069866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).