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

C20H18ClN9O2S — CID 170326453

IUPAC(3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2nnc(-c3cccc(-c4ccnc(Nc5cnn(C)c5Cl)n4)n3)s2)C1=O
InChIInChI=1S/C20H18ClN9O2S/c1-29-9-7-20(32,18(29)31)17-28-27-16(33-17)13-5-3-4-11(24-13)12-6-8-22-19(25-12)26-14-10-23-30(2)15(14)21/h3-6,8,10,32H,7,9H2,1-2H3,(H,22,25,26)/t20-/m1/s1
InChIKeyPVAYUDWSTXYVOO-HXUWFJFHSA-N
MW483.95 g/mol
LogP2.24
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]-3-hydroxy-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]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326453) has the molecular formula C20H18ClN9O2S and a molecular weight of 483.95 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]-3-hydroxy-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]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326453
Molecular FormulaC20H18ClN9O2S
Molecular Weight483.95 g/mol
Exact Mass483.10
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]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2nnc(-c3cccc(-c4ccnc(Nc5cnn(C)c5Cl)n4)n3)s2)C1=O
InChIInChI=1S/C20H18ClN9O2S/c1-29-9-7-20(32,18(29)31)17-28-27-16(33-17)13-5-3-4-11(24-13)12-6-8-22-19(25-12)26-14-10-23-30(2)15(14)21/h3-6,8,10,32H,7,9H2,1-2H3,(H,22,25,26)/t20-/m1/s1
InChIKeyPVAYUDWSTXYVOO-HXUWFJFHSA-N
XLogP2.24
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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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]-3-hydroxy-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]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326453) is (3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-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]-3-hydroxy-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]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(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]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is PVAYUDWSTXYVOO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18ClN9O2S/c1-29-9-7-20(32,18(29)31)17-28-27-16(33-17)13-5-3-4-11(24-13)12-6-8-22-19(25-12)26-14-10-23-30(2)15(14)21/h3-6,8,10,32H,7,9H2,1-2H3,(H,22,25,26)/t20-/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]-3-hydroxy-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]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 483.95 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).