(R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide

C20H27ClN4OS — CID 118204341

IUPAC(R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CCC[C@@H](N[S@](=O)C(C)(C)C)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIInChI=1S/C20H27ClN4OS/c1-6-7-8-18(25-27(26)20(3,4)5)15-11-17(21)19(23-12-15)24-16-10-9-14(2)22-13-16/h6,9-13,18,25H,1,7-8H2,2-5H3,(H,23,24)/t18-,27-/m1/s1
InChIKeyRSNXPZBXNKWZID-DNOBIOAJSA-N
MW406.98 g/mol
LogP5.24
Rot. Bonds8

About (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 118204341) has the molecular formula C20H27ClN4OS and a molecular weight of 406.98 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide
PubChem CID118204341
Molecular FormulaC20H27ClN4OS
Molecular Weight406.98 g/mol
Exact Mass406.16
IUPAC Name(R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CCC[C@@H](N[S@](=O)C(C)(C)C)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIInChI=1S/C20H27ClN4OS/c1-6-7-8-18(25-27(26)20(3,4)5)15-11-17(21)19(23-12-15)24-16-10-9-14(2)22-13-16/h6,9-13,18,25H,1,7-8H2,2-5H3,(H,23,24)/t18-,27-/m1/s1
InChIKeyRSNXPZBXNKWZID-DNOBIOAJSA-N
XLogP5.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.98
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide (CID 118204341) is (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide is C=CCC[C@@H](N[S@](=O)C(C)(C)C)c1cnc(Nc2ccc(C)nc2)c(Cl)c1.
What is the InChIKey of (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is RSNXPZBXNKWZID-DNOBIOAJSA-N. The full InChI is InChI=1S/C20H27ClN4OS/c1-6-7-8-18(25-27(26)20(3,4)5)15-11-17(21)19(23-12-15)24-16-10-9-14(2)22-13-16/h6,9-13,18,25H,1,7-8H2,2-5H3,(H,23,24)/t18-,27-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 406.98 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pent-4-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118204341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).