(2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide

C24H25N7O2S — CID 44586640

IUPAC(2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESNc1nc(Nc2ccc3ncsc3c2)cc(N2CCC[C@H]2C(=O)N[C@@H](CO)c2ccccc2)n1
InChIInChI=1S/C24H25N7O2S/c25-24-29-21(27-16-8-9-17-20(11-16)34-14-26-17)12-22(30-24)31-10-4-7-19(31)23(33)28-18(13-32)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,18-19,32H,4,7,10,13H2,(H,28,33)(H3,25,27,29,30)/t18-,19-/m0/s1
InChIKeyPEHMOOBLABSCGE-OALUTQOASA-N
MW475.58 g/mol
LogP3.23
Rot. Bonds7

About (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide

(2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 44586640) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID44586640
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name(2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESNc1nc(Nc2ccc3ncsc3c2)cc(N2CCC[C@H]2C(=O)N[C@@H](CO)c2ccccc2)n1
InChIInChI=1S/C24H25N7O2S/c25-24-29-21(27-16-8-9-17-20(11-16)34-14-26-17)12-22(30-24)31-10-4-7-19(31)23(33)28-18(13-32)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,18-19,32H,4,7,10,13H2,(H,28,33)(H3,25,27,29,30)/t18-,19-/m0/s1
InChIKeyPEHMOOBLABSCGE-OALUTQOASA-N
XLogP3.23
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(1,3-Benzothiazol-6-Yl)amino]-4-{[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]amino}-N-Methylpyridine-3-Carboxamide
CID 131704459
6-(1,3-benzothiazol-6-ylamino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyridine-3-carboxamide
CID 90155311
6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
CID 90155577
N-[4-[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 44448700
6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-N-methylpyridine-3-carboxamide
CID 137631833
6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]pyridine-3-carboxamide
CID 137632007
6-(1,3-benzothiazol-6-ylamino)-N-[2-(dimethylamino)ethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-carboxamide
CID 137635345
6-(1,3-benzothiazol-6-ylamino)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-N-methylpyridine-3-carboxamide
CID 137639959
6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 137652730
6-(1,3-benzothiazol-6-ylamino)-N-cyclopropyl-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-carboxamide
CID 137654629
6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-carboxamide
CID 137657630
6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2R)-2-hydroxycyclohexyl]amino]-N-methylpyridine-3-carboxamide
CID 137659008

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide (CID 44586640) is (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide is Nc1nc(Nc2ccc3ncsc3c2)cc(N2CCC[C@H]2C(=O)N[C@@H](CO)c2ccccc2)n1.
What is the InChIKey of (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is PEHMOOBLABSCGE-OALUTQOASA-N. The full InChI is InChI=1S/C24H25N7O2S/c25-24-29-21(27-16-8-9-17-20(11-16)34-14-26-17)12-22(30-24)31-10-4-7-19(31)23(33)28-18(13-32)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,18-19,32H,4,7,10,13H2,(H,28,33)(H3,25,27,29,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 475.58 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-amino-6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44586640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).