N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide

C28H34ClN9O4S — CID 86647079

IUPACN-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide
SMILESCc1nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C28H34ClN9O4S/c1-17(37-7-10-41-11-8-37)19-12-21(27(31-14-19)35-20-13-22(26(29)30-15-20)36-43(3,39)40)24-25-28(34-18(2)33-24)38(16-32-25)23-6-4-5-9-42-23/h12-17,23,36H,4-11H2,1-3H3,(H,31,35)
InChIKeyKBPRSDLGLFEDNY-UHFFFAOYSA-N
MW628.16 g/mol
LogP4.45
Rot. Bonds8

About N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide (PubChem CID 86647079) has the molecular formula C28H34ClN9O4S and a molecular weight of 628.16 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide
PubChem CID86647079
Molecular FormulaC28H34ClN9O4S
Molecular Weight628.16 g/mol
Exact Mass627.21
IUPAC NameN-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide
SMILESCc1nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C28H34ClN9O4S/c1-17(37-7-10-41-11-8-37)19-12-21(27(31-14-19)35-20-13-22(26(29)30-15-20)36-43(3,39)40)24-25-28(34-18(2)33-24)38(16-32-25)23-6-4-5-9-42-23/h12-17,23,36H,4-11H2,1-3H3,(H,31,35)
InChIKeyKBPRSDLGLFEDNY-UHFFFAOYSA-N
XLogP4.45
TPSA149.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.16
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide (CID 86647079) is N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide is Cc1nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide?
The InChIKey is KBPRSDLGLFEDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN9O4S/c1-17(37-7-10-41-11-8-37)19-12-21(27(31-14-19)35-20-13-22(26(29)30-15-20)36-43(3,39)40)24-25-28(34-18(2)33-24)38(16-32-25)23-6-4-5-9-42-23/h12-17,23,36H,4-11H2,1-3H3,(H,31,35).
What are the key properties of N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide has a molecular weight of 628.16 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 86647079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).