(3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one

C20H18ClN9OS — CID 170379273

IUPAC(3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](c2nnc(-c3cccc(-c4ccnc(Nc5cnn(C)c5Cl)n4)n3)s2)C1=O
InChIInChI=1S/C20H18ClN9OS/c1-29-9-7-11(19(29)31)17-27-28-18(32-17)14-5-3-4-12(24-14)13-6-8-22-20(25-13)26-15-10-23-30(2)16(15)21/h3-6,8,10-11H,7,9H2,1-2H3,(H,22,25,26)/t11-/m1/s1
InChIKeyROAOSQKOEHSZTN-LLVKDONJSA-N
MW467.95 g/mol
LogP3.13
Rot. Bonds5

About (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one

(3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one (PubChem CID 170379273) has the molecular formula C20H18ClN9OS and a molecular weight of 467.95 g/mol. Its IUPAC name is (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one
PubChem CID170379273
Molecular FormulaC20H18ClN9OS
Molecular Weight467.95 g/mol
Exact Mass467.10
IUPAC Name(3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](c2nnc(-c3cccc(-c4ccnc(Nc5cnn(C)c5Cl)n4)n3)s2)C1=O
InChIInChI=1S/C20H18ClN9OS/c1-29-9-7-11(19(29)31)17-27-28-18(32-17)14-5-3-4-12(24-14)13-6-8-22-20(25-13)26-15-10-23-30(2)16(15)21/h3-6,8,10-11H,7,9H2,1-2H3,(H,22,25,26)/t11-/m1/s1
InChIKeyROAOSQKOEHSZTN-LLVKDONJSA-N
XLogP3.13
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

(3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one
CID 170573687
(3R)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573518
(3R)-3-[3-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170380619
(3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
CID 170379916
N-(5-chloro-1-methylpyrazol-4-yl)-4-(6-tributylstannyl-2-pyridinyl)pyrimidin-2-amine
CID 170573605
CID 170573475
CID 170573475
(3S)-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170379580
(3S)-1-methyl-3-[3-[6-[2-[[(1R)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170379578
(4R)-4-[3-[6-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one
CID 170385337
(2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide
CID 170384435
(4R)-4-[3-[6-[2-[(2-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1,3-dimethylpiperidin-2-one
CID 170379344
3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326541

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one (CID 170379273) is (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one is CN1CC[C@H](c2nnc(-c3cccc(-c4ccnc(Nc5cnn(C)c5Cl)n4)n3)s2)C1=O.
What is the InChIKey of (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one?
The InChIKey is ROAOSQKOEHSZTN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18ClN9OS/c1-29-9-7-11(19(29)31)17-27-28-18(32-17)14-5-3-4-12(24-14)13-6-8-22-20(25-13)26-15-10-23-30(2)16(15)21/h3-6,8,10-11H,7,9H2,1-2H3,(H,22,25,26)/t11-/m1/s1.
What are the key properties of (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one?
(3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one has a molecular weight of 467.95 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170379273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).