2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid

C23H22ClN5O5 — CID 164621247

IUPAC2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C23H22ClN5O5/c24-18-13-25-23(28-21(18)27-19-4-2-1-3-17(19)22(31)32)26-15-5-7-16(8-6-15)34-14-20(30)29-9-11-33-12-10-29/h1-8,13H,9-12,14H2,(H,31,32)(H2,25,26,27,28)
InChIKeyNFCJTJDNKRXDRB-UHFFFAOYSA-N
MW483.91 g/mol
LogP3.55
Rot. Bonds8

About 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid

2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 164621247) has the molecular formula C23H22ClN5O5 and a molecular weight of 483.91 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID164621247
Molecular FormulaC23H22ClN5O5
Molecular Weight483.91 g/mol
Exact Mass483.13
IUPAC Name2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C23H22ClN5O5/c24-18-13-25-23(28-21(18)27-19-4-2-1-3-17(19)22(31)32)26-15-5-7-16(8-6-15)34-14-20(30)29-9-11-33-12-10-29/h1-8,13H,9-12,14H2,(H,31,32)(H2,25,26,27,28)
InChIKeyNFCJTJDNKRXDRB-UHFFFAOYSA-N
XLogP3.55
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid (CID 164621247) is 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is NFCJTJDNKRXDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5/c24-18-13-25-23(28-21(18)27-19-4-2-1-3-17(19)22(31)32)26-15-5-7-16(8-6-15)34-14-20(30)29-9-11-33-12-10-29/h1-8,13H,9-12,14H2,(H,31,32)(H2,25,26,27,28).
What are the key properties of 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid?
2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 483.91 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 164621247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).