1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C23H29N7OS — CID 164613351

IUPAC1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C(C)C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIInChI=1S/C23H29N7OS/c1-15(2)20-21(32-23(24-4)28-20)19-8-9-25-22(27-19)26-17-6-5-7-18(14-17)30-12-10-29(11-13-30)16(3)31/h5-9,14-15H,10-13H2,1-4H3,(H,24,28)(H,25,26,27)
InChIKeyKHXBENXTIWTHLB-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 164613351) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID164613351
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C(C)C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIInChI=1S/C23H29N7OS/c1-15(2)20-21(32-23(24-4)28-20)19-8-9-25-22(27-19)26-17-6-5-7-18(14-17)30-12-10-29(11-13-30)16(3)31/h5-9,14-15H,10-13H2,1-4H3,(H,24,28)(H,25,26,27)
InChIKeyKHXBENXTIWTHLB-UHFFFAOYSA-N
XLogP4.18
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

Cyc-116
CID 6420138
Thiazovivin
CID 46209426
N-(4-(2,4-Dimethyl-thiazol-5-YL)-pyrimidin-2-YL)-N',N'-dimethyl-benzene-1,4-diamine
CID 447962
N-(1,3-Thiazol-2-yl)pyridin-2-amine 13
CID 5329326
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 35
CID 6539300
N'-[4-(2-Amino-4-Methyl-1,3-Thiazol-5-Yl)pyrimidin-2-Yl]-N,N-Dimethylbenzene-1,4-Diamine
CID 6539304
[4-(4-Methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-yl]-(4-piperazin-1-yl-phenyl)-amine
CID 10022738
[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 10091185
4-(2,4-Dimethylthiazol-5-yl)-N-(4-morpholinophenyl)pyrimidin-2-amine
CID 10248401
1-[2-(2-{[2-(Dimethylamino)ethyl]amino}-6-{2-[(1-Methylethyl)amino]-1,3-Thiazol-5-Yl}pyrimidin-4-Yl)benzyl]-3-Ethylurea
CID 46864262
2-{[3-(1,4-Diazepan-1-yl)phenyl]amino}-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
CID 71300299
2-[[3-(4-Ethanoyl-1,4-Diazepan-1-Yl)phenyl]amino]-4-[4-Methyl-2-(Methylamino)-1,3-Thiazol-5-Yl]pyrimidine-5-Carbonitrile
CID 70680234

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 164613351) is 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CNc1nc(C(C)C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1.
What is the InChIKey of 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is KHXBENXTIWTHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-15(2)20-21(32-23(24-4)28-20)19-8-9-25-22(27-19)26-17-6-5-7-18(14-17)30-12-10-29(11-13-30)16(3)31/h5-9,14-15H,10-13H2,1-4H3,(H,24,28)(H,25,26,27).
What are the key properties of 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 451.60 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-[2-(methylamino)-4-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164613351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).