[2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

C19H18ClN5OS — CID 118204300

IUPAC[2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCc1ccc(Nc2ncc(C3CCCN3C(=O)c3nccs3)cc2Cl)cn1
InChIInChI=1S/C19H18ClN5OS/c1-12-4-5-14(11-22-12)24-17-15(20)9-13(10-23-17)16-3-2-7-25(16)19(26)18-21-6-8-27-18/h4-6,8-11,16H,2-3,7H2,1H3,(H,23,24)
InChIKeyYPMPXTNHHUWHLS-UHFFFAOYSA-N
MW399.91 g/mol
LogP4.62
Rot. Bonds4

About [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

[2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 118204300) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID118204300
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC Name[2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCc1ccc(Nc2ncc(C3CCCN3C(=O)c3nccs3)cc2Cl)cn1
InChIInChI=1S/C19H18ClN5OS/c1-12-4-5-14(11-22-12)24-17-15(20)9-13(10-23-17)16-3-2-7-25(16)19(26)18-21-6-8-27-18/h4-6,8-11,16H,2-3,7H2,1H3,(H,23,24)
InChIKeyYPMPXTNHHUWHLS-UHFFFAOYSA-N
XLogP4.62
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 118204300) is [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is Cc1ccc(Nc2ncc(C3CCCN3C(=O)c3nccs3)cc2Cl)cn1.
What is the InChIKey of [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is YPMPXTNHHUWHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-12-4-5-14(11-22-12)24-17-15(20)9-13(10-23-17)16-3-2-7-25(16)19(26)18-21-6-8-27-18/h4-6,8-11,16H,2-3,7H2,1H3,(H,23,24).
What are the key properties of [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
[2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 399.91 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 118204300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).