(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one

C20H28N6OS — CID 132766074

IUPAC(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
SMILESCc1cnc(Nc2cc(CC3CCCN(C(=O)/C=C/CN(C)C)C3)ncn2)s1
InChIInChI=1S/C20H28N6OS/c1-15-12-21-20(28-15)24-18-11-17(22-14-23-18)10-16-6-4-9-26(13-16)19(27)7-5-8-25(2)3/h5,7,11-12,14,16H,4,6,8-10,13H2,1-3H3,(H,21,22,23,24)/b7-5+
InChIKeyRSMAPURKROAHRY-FNORWQNLSA-N
MW400.55 g/mol
LogP2.88
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 132766074) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
PubChem CID132766074
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
SMILESCc1cnc(Nc2cc(CC3CCCN(C(=O)/C=C/CN(C)C)C3)ncn2)s1
InChIInChI=1S/C20H28N6OS/c1-15-12-21-20(28-15)24-18-11-17(22-14-23-18)10-16-6-4-9-26(13-16)19(27)7-5-8-25(2)3/h5,7,11-12,14,16H,4,6,8-10,13H2,1-3H3,(H,21,22,23,24)/b7-5+
InChIKeyRSMAPURKROAHRY-FNORWQNLSA-N
XLogP2.88
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 175655158
tert-butyl (3R)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 95843277
4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 171147417
[3-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110269486
(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132777960
cyclohexyl-[(3S)-3-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 95843254
1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132764396
(E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766486
(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766568
cyclopropyl-[3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 175658735
(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 132766505
1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 163600522

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one (CID 132766074) is (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one is Cc1cnc(Nc2cc(CC3CCCN(C(=O)/C=C/CN(C)C)C3)ncn2)s1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is RSMAPURKROAHRY-FNORWQNLSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-15-12-21-20(28-15)24-18-11-17(22-14-23-18)10-16-6-4-9-26(13-16)19(27)7-5-8-25(2)3/h5,7,11-12,14,16H,4,6,8-10,13H2,1-3H3,(H,21,22,23,24)/b7-5+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 400.55 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 132766074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).