5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine

C28H27N7O4S — CID 71554056

IUPAC5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C28H27N7O4S/c1-38-25-18-30-28(32-27(25)31-21-10-12-29-13-11-21)26-23-4-2-3-5-24(23)35(33-26)19-20-6-8-22(9-7-20)40(36,37)34-14-16-39-17-15-34/h2-13,18H,14-17,19H2,1H3,(H,29,30,31,32)
InChIKeyPPHYUGSCBMJXTB-UHFFFAOYSA-N
MW557.64 g/mol
LogP3.71
Rot. Bonds8

About 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine

5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71554056) has the molecular formula C28H27N7O4S and a molecular weight of 557.64 g/mol. Its IUPAC name is 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71554056
Molecular FormulaC28H27N7O4S
Molecular Weight557.64 g/mol
Exact Mass557.18
IUPAC Name5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C28H27N7O4S/c1-38-25-18-30-28(32-27(25)31-21-10-12-29-13-11-21)26-23-4-2-3-5-24(23)35(33-26)19-20-6-8-22(9-7-20)40(36,37)34-14-16-39-17-15-34/h2-13,18H,14-17,19H2,1H3,(H,29,30,31,32)
InChIKeyPPHYUGSCBMJXTB-UHFFFAOYSA-N
XLogP3.71
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (CID 71554056) is 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is PPHYUGSCBMJXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4S/c1-38-25-18-30-28(32-27(25)31-21-10-12-29-13-11-21)26-23-4-2-3-5-24(23)35(33-26)19-20-6-8-22(9-7-20)40(36,37)34-14-16-39-17-15-34/h2-13,18H,14-17,19H2,1H3,(H,29,30,31,32).
What are the key properties of 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 557.64 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71554056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).