4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine

C50H46Cl2N8O5S2 — CID 160780888

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine
SMILESC=C1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCCC4(CO4)C3)ncc2Cl)c2ccccc21
InChIInChI=1S/C25H23ClN4O3S.C25H23ClN4O2S/c26-21-14-27-24(28-17-7-6-12-25(13-17)16-33-25)29-23(21)20-15-30(22-11-5-4-10-19(20)22)34(31,32)18-8-2-1-3-9-18;1-17-8-7-9-18(14-17)28-25-27-15-22(26)24(29-25)21-16-30(23-13-6-5-12-20(21)23)33(31,32)19-10-3-2-4-11-19/h1-5,8-11,14-15,17H,6-7,12-13,16H2,(H,27,28,29);2-6,10-13,15-16,18H,1,7-9,14H2,(H,27,28,29)/t17-,25?;18-/m11/s1
InChIKeySAODHWBKDGSUCF-RUGAZAMCSA-N
MW974.01 g/mol
LogP11.01
Rot. Bonds10

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine (PubChem CID 160780888) has the molecular formula C50H46Cl2N8O5S2 and a molecular weight of 974.01 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine
PubChem CID160780888
Molecular FormulaC50H46Cl2N8O5S2
Molecular Weight974.01 g/mol
Exact Mass972.24
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine
SMILESC=C1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCCC4(CO4)C3)ncc2Cl)c2ccccc21
InChIInChI=1S/C25H23ClN4O3S.C25H23ClN4O2S/c26-21-14-27-24(28-17-7-6-12-25(13-17)16-33-25)29-23(21)20-15-30(22-11-5-4-10-19(20)22)34(31,32)18-8-2-1-3-9-18;1-17-8-7-9-18(14-17)28-25-27-15-22(26)24(29-25)21-16-30(23-13-6-5-12-20(21)23)33(31,32)19-10-3-2-4-11-19/h1-5,8-11,14-15,17H,6-7,12-13,16H2,(H,27,28,29);2-6,10-13,15-16,18H,1,7-9,14H2,(H,27,28,29)/t17-,25?;18-/m11/s1
InChIKeySAODHWBKDGSUCF-RUGAZAMCSA-N
XLogP11.01
TPSA166.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.01
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine (CID 160780888) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine is C=C1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCCC4(CO4)C3)ncc2Cl)c2ccccc21.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine?
The InChIKey is SAODHWBKDGSUCF-RUGAZAMCSA-N. The full InChI is InChI=1S/C25H23ClN4O3S.C25H23ClN4O2S/c26-21-14-27-24(28-17-7-6-12-25(13-17)16-33-25)29-23(21)20-15-30(22-11-5-4-10-19(20)22)34(31,32)18-8-2-1-3-9-18;1-17-8-7-9-18(14-17)28-25-27-15-22(26)24(29-25)21-16-30(23-13-6-5-12-20(21)23)33(31,32)19-10-3-2-4-11-19/h1-5,8-11,14-15,17H,6-7,12-13,16H2,(H,27,28,29);2-6,10-13,15-16,18H,1,7-9,14H2,(H,27,28,29)/t17-,25?;18-/m11/s1.
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine?
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine has a molecular weight of 974.01 g/mol, XLogP of 11.01, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 160780888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).