3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate

C39H40N10O6 — CID 159157880

IUPAC3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1.O=C(O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1
InChIInChI=1S/C20H21N5O3.C19H19N5O3/c1-28-19(27)15-4-2-5-16(12-15)24-20-23-10-7-17(25-20)14-6-9-22-18(13-14)21-8-3-11-26;25-10-2-7-20-17-12-13(5-8-21-17)16-6-9-22-19(24-16)23-15-4-1-3-14(11-15)18(26)27/h2,4-7,9-10,12-13,26H,3,8,11H2,1H3,(H,21,22)(H,23,24,25);1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,26,27)(H,22,23,24)
InChIKeyKKCSQHYFBXGGDP-UHFFFAOYSA-N
MW744.81 g/mol
LogP5.64
Rot. Bonds16

About 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate

3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 159157880) has the molecular formula C39H40N10O6 and a molecular weight of 744.81 g/mol. Its IUPAC name is 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Name3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate
PubChem CID159157880
Molecular FormulaC39H40N10O6
Molecular Weight744.81 g/mol
Exact Mass744.31
IUPAC Name3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1.O=C(O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1
InChIInChI=1S/C20H21N5O3.C19H19N5O3/c1-28-19(27)15-4-2-5-16(12-15)24-20-23-10-7-17(25-20)14-6-9-22-18(13-14)21-8-3-11-26;25-10-2-7-20-17-12-13(5-8-21-17)16-6-9-22-19(24-16)23-15-4-1-3-14(11-15)18(26)27/h2,4-7,9-10,12-13,26H,3,8,11H2,1H3,(H,21,22)(H,23,24,25);1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,26,27)(H,22,23,24)
InChIKeyKKCSQHYFBXGGDP-UHFFFAOYSA-N
XLogP5.64
TPSA229.52 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500744.81
LogP ≤ 55.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid
CID 10402880
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
3-[[2-(3,5-Dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
CID 662434
3-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 1383261
Propyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
CID 1563678
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858
4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoic acid
CID 44453953
Methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
CID 44525964
Tert-butyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 137658808

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate (CID 159157880) is 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1.O=C(O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1.
What is the InChIKey of 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is KKCSQHYFBXGGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.C19H19N5O3/c1-28-19(27)15-4-2-5-16(12-15)24-20-23-10-7-17(25-20)14-6-9-22-18(13-14)21-8-3-11-26;25-10-2-7-20-17-12-13(5-8-21-17)16-6-9-22-19(24-16)23-15-4-1-3-14(11-15)18(26)27/h2,4-7,9-10,12-13,26H,3,8,11H2,1H3,(H,21,22)(H,23,24,25);1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,26,27)(H,22,23,24).
What are the key properties of 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate?
3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 744.81 g/mol, XLogP of 5.64, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 159157880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).