N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine

C28H31N5O3S — CID 174306606

IUPACN-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine
SMILESCCN1CCC[C@@H](Nc2nnc(-c3ccc(S(C)(=O)=O)cc3OCc3ccccc3)c3cccnc23)C1
InChIInChI=1S/C28H31N5O3S/c1-3-33-16-8-11-21(18-33)30-28-27-24(12-7-15-29-27)26(31-32-28)23-14-13-22(37(2,34)35)17-25(23)36-19-20-9-5-4-6-10-20/h4-7,9-10,12-15,17,21H,3,8,11,16,18-19H2,1-2H3,(H,30,32)/t21-/m1/s1
InChIKeyDISAKQBYRDUUPW-OAQYLSRUSA-N
MW517.66 g/mol
LogP4.57
Rot. Bonds8

About N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine

N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine (PubChem CID 174306606) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine.

Molecular Properties

Compound NameN-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine
PubChem CID174306606
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine
SMILESCCN1CCC[C@@H](Nc2nnc(-c3ccc(S(C)(=O)=O)cc3OCc3ccccc3)c3cccnc23)C1
InChIInChI=1S/C28H31N5O3S/c1-3-33-16-8-11-21(18-33)30-28-27-24(12-7-15-29-27)26(31-32-28)23-14-13-22(37(2,34)35)17-25(23)36-19-20-9-5-4-6-10-20/h4-7,9-10,12-15,17,21H,3,8,11,16,18-19H2,1-2H3,(H,30,32)/t21-/m1/s1
InChIKeyDISAKQBYRDUUPW-OAQYLSRUSA-N
XLogP4.57
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine?
The IUPAC name of N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine (CID 174306606) is N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine.
What is the SMILES notation for N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine?
The canonical SMILES for N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine is CCN1CCC[C@@H](Nc2nnc(-c3ccc(S(C)(=O)=O)cc3OCc3ccccc3)c3cccnc23)C1.
What is the InChIKey of N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine?
The InChIKey is DISAKQBYRDUUPW-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-3-33-16-8-11-21(18-33)30-28-27-24(12-7-15-29-27)26(31-32-28)23-14-13-22(37(2,34)35)17-25(23)36-19-20-9-5-4-6-10-20/h4-7,9-10,12-15,17,21H,3,8,11,16,18-19H2,1-2H3,(H,30,32)/t21-/m1/s1.
What are the key properties of N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine?
N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine has a molecular weight of 517.66 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine is sourced from PubChem (CID 174306606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).