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

C22H27N7OS — CID 23652669

IUPAC1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIInChI=1S/C22H27N7OS/c1-4-23-22-25-15(2)20(31-22)19-9-10-24-21(27-19)26-17-5-7-18(8-6-17)29-13-11-28(12-14-29)16(3)30/h5-10H,4,11-14H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKeyRPMKNQKYFFKBAZ-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.75
Rot. Bonds6

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

1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 23652669) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID23652669
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIInChI=1S/C22H27N7OS/c1-4-23-22-25-15(2)20(31-22)19-9-10-24-21(27-19)26-17-5-7-18(8-6-17)29-13-11-28(12-14-29)16(3)30/h5-10H,4,11-14H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKeyRPMKNQKYFFKBAZ-UHFFFAOYSA-N
XLogP3.75
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Cyc-116
CID 6420138
2(3H)-Thiazolone, 3,4-diMethyl-5-[2-[[4-(1-piperazinyl)phenyl]aMino]-4-pyriMidinyl]-
CID 11257553
N-(4-(2,4-Dimethyl-thiazol-5-YL)-pyrimidin-2-YL)-N',N'-dimethyl-benzene-1,4-diamine
CID 447962
2-Pyrimidinamine, 4-(2,4-dimethyl-5-thiazolyl)-N-phenyl-
CID 6539280
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-fluorophenyl)pyrimidin-2-amine
CID 6539285
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 6539286
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
N1-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-yl)benzene-1,4-diamine
CID 46830767

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 23652669) is 1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1.
What is the InChIKey of 1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is RPMKNQKYFFKBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-4-23-22-25-15(2)20(31-22)19-9-10-24-21(27-19)26-17-5-7-18(8-6-17)29-13-11-28(12-14-29)16(3)30/h5-10H,4,11-14H2,1-3H3,(H,23,25)(H,24,26,27).
What are the key properties of 1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 23652669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).