4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C45H38Cl4N10O3 — CID 159725248

IUPAC4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cc(NCc4ccc(Cl)cc4Cl)n4nccc4n3)cc2)CC1.O=C(O)c1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)cc1
InChIInChI=1S/C25H24Cl2N6O.C20H14Cl2N4O2/c1-31-10-12-32(13-11-31)25(34)18-4-2-17(3-5-18)22-15-24(33-23(30-22)8-9-29-33)28-16-19-6-7-20(26)14-21(19)27;21-15-6-5-14(16(22)9-15)11-23-19-10-17(25-18-7-8-24-26(18)19)12-1-3-13(4-2-12)20(27)28/h2-9,14-15,28H,10-13,16H2,1H3;1-10,23H,11H2,(H,27,28)
InChIKeyNANXKXKSEJZDKB-UHFFFAOYSA-N
MW908.68 g/mol
LogP9.72
Rot. Bonds10

About 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 159725248) has the molecular formula C45H38Cl4N10O3 and a molecular weight of 908.68 g/mol. Its IUPAC name is 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID159725248
Molecular FormulaC45H38Cl4N10O3
Molecular Weight908.68 g/mol
Exact Mass906.19
IUPAC Name4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cc(NCc4ccc(Cl)cc4Cl)n4nccc4n3)cc2)CC1.O=C(O)c1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)cc1
InChIInChI=1S/C25H24Cl2N6O.C20H14Cl2N4O2/c1-31-10-12-32(13-11-31)25(34)18-4-2-17(3-5-18)22-15-24(33-23(30-22)8-9-29-33)28-16-19-6-7-20(26)14-21(19)27;21-15-6-5-14(16(22)9-15)11-23-19-10-17(25-18-7-8-24-26(18)19)12-1-3-13(4-2-12)20(27)28/h2-9,14-15,28H,10-13,16H2,1H3;1-10,23H,11H2,(H,27,28)
InChIKeyNANXKXKSEJZDKB-UHFFFAOYSA-N
XLogP9.72
TPSA145.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.68
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

US9873709, Example 1-64
CID 117950307
US9873709, Example 1-67
CID 117950317
US9873709, Example 1-68
CID 117950323
US9873709, Example 1-52
CID 117950327
US9873709, Example 1-162
CID 117950344
US9873709, Example 1-135
CID 117950370
US9873709, Example 1-109
CID 117950392
US9873709, Example 1-159
CID 117950393
US9873709, Example 1-79
CID 117950457
US9873709, Example 1-74
CID 117950459
US9873709, Example 1-132
CID 117950504
US9873709, Example 1-134
CID 117950507

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 159725248) is 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3cc(NCc4ccc(Cl)cc4Cl)n4nccc4n3)cc2)CC1.O=C(O)c1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)cc1.
What is the InChIKey of 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NANXKXKSEJZDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O.C20H14Cl2N4O2/c1-31-10-12-32(13-11-31)25(34)18-4-2-17(3-5-18)22-15-24(33-23(30-22)8-9-29-33)28-16-19-6-7-20(26)14-21(19)27;21-15-6-5-14(16(22)9-15)11-23-19-10-17(25-18-7-8-24-26(18)19)12-1-3-13(4-2-12)20(27)28/h2-9,14-15,28H,10-13,16H2,1H3;1-10,23H,11H2,(H,27,28).
What are the key properties of 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 908.68 g/mol, XLogP of 9.72, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 159725248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).