N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine

C21H25N9S — CID 66546330

IUPACN-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine
SMILESCN1CCN(c2nccn3c(-c4ccnc(NC(CN)c5ccsc5)n4)cnc23)CC1
InChIInChI=1S/C21H25N9S/c1-28-7-9-29(10-8-28)19-20-25-13-18(30(20)6-5-23-19)16-2-4-24-21(26-16)27-17(12-22)15-3-11-31-14-15/h2-6,11,13-14,17H,7-10,12,22H2,1H3,(H,24,26,27)
InChIKeyXPCUPTAYHXVSFT-UHFFFAOYSA-N
MW435.56 g/mol
LogP2.11
Rot. Bonds6

About N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine

N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine (PubChem CID 66546330) has the molecular formula C21H25N9S and a molecular weight of 435.56 g/mol. Its IUPAC name is N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine
PubChem CID66546330
Molecular FormulaC21H25N9S
Molecular Weight435.56 g/mol
Exact Mass435.20
IUPAC NameN-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine
SMILESCN1CCN(c2nccn3c(-c4ccnc(NC(CN)c5ccsc5)n4)cnc23)CC1
InChIInChI=1S/C21H25N9S/c1-28-7-9-29(10-8-28)19-20-25-13-18(30(20)6-5-23-19)16-2-4-24-21(26-16)27-17(12-22)15-3-11-31-14-15/h2-6,11,13-14,17H,7-10,12,22H2,1H3,(H,24,26,27)
InChIKeyXPCUPTAYHXVSFT-UHFFFAOYSA-N
XLogP2.11
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
Ikk-IN-3
CID 10215156
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
N2-[(1s)-1-(5-Fluoropyrimidin-2-Yl)ethyl]-7-Methyl-N4-(1-Methylimidazol-4-Yl)thieno[3,2-D]pyrimidine-2,4-Diamine
CID 45275254
12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44546167
3-(cyclopropylmethyl)-N-(5-imidazo[1,2-a]pyrimidin-3-yl-2-pyridinyl)-7-methylimidazo[4,5-b]pyridin-5-amine
CID 122688198
6-Methyl-2-[5-(2-pyridinyl)-2-thienyl]imidazo[1,2-a]pyridine
CID 2813457
N-(2-aminoethyl)-12-methyl-4-(pyridin-2-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093432
N-(2-aminoethyl)-12-methyl-4-(pyridin-3-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093433
N-(2-aminoethyl)-12-methyl-4-(pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093434

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine?
The IUPAC name of N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine (CID 66546330) is N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine.
What is the SMILES notation for N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine?
The canonical SMILES for N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine is CN1CCN(c2nccn3c(-c4ccnc(NC(CN)c5ccsc5)n4)cnc23)CC1.
What is the InChIKey of N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine?
The InChIKey is XPCUPTAYHXVSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9S/c1-28-7-9-29(10-8-28)19-20-25-13-18(30(20)6-5-23-19)16-2-4-24-21(26-16)27-17(12-22)15-3-11-31-14-15/h2-6,11,13-14,17H,7-10,12,22H2,1H3,(H,24,26,27).
What are the key properties of N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine?
N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine has a molecular weight of 435.56 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylethane-1,2-diamine is sourced from PubChem (CID 66546330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).