(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide

C22H27N7O2S — CID 155589832

IUPAC(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2)n1
InChIInChI=1S/C22H27N7O2S/c1-15-26-19(28-22-25-13-18(32-22)16-6-4-3-5-7-16)12-20(27-15)31-11-9-24-21(30)17-14-29(2)10-8-23-17/h3-7,12-13,17,23H,8-11,14H2,1-2H3,(H,24,30)(H,25,26,27,28)/t17-/m0/s1
InChIKeyMZKMEJWXTWZVHC-KRWDZBQOSA-N
MW453.57 g/mol
LogP2.05
Rot. Bonds8

About (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide

(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide (PubChem CID 155589832) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide
PubChem CID155589832
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2)n1
InChIInChI=1S/C22H27N7O2S/c1-15-26-19(28-22-25-13-18(32-22)16-6-4-3-5-7-16)12-20(27-15)31-11-9-24-21(30)17-14-29(2)10-8-23-17/h3-7,12-13,17,23H,8-11,14H2,1-2H3,(H,24,30)(H,25,26,27,28)/t17-/m0/s1
InChIKeyMZKMEJWXTWZVHC-KRWDZBQOSA-N
XLogP2.05
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide (CID 155589832) is (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide is Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2)n1.
What is the InChIKey of (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide?
The InChIKey is MZKMEJWXTWZVHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-15-26-19(28-22-25-13-18(32-22)16-6-4-3-5-7-16)12-20(27-15)31-11-9-24-21(30)17-14-29(2)10-8-23-17/h3-7,12-13,17,23H,8-11,14H2,1-2H3,(H,24,30)(H,25,26,27,28)/t17-/m0/s1.
What are the key properties of (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide?
(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide is sourced from PubChem (CID 155589832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).