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

C22H27N9S — CID 66546144

IUPACN-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylpropane-1,3-diamine
SMILESCN1CCN(c2nccn3c(-c4ccnc(NC(CCN)c5ccsc5)n4)cnc23)CC1
InChIInChI=1S/C22H27N9S/c1-29-9-11-30(12-10-29)20-21-26-14-19(31(21)8-7-24-20)18-3-6-25-22(28-18)27-17(2-5-23)16-4-13-32-15-16/h3-4,6-8,13-15,17H,2,5,9-12,23H2,1H3,(H,25,27,28)
InChIKeyQUGOGKYQIGBDNP-UHFFFAOYSA-N
MW449.59 g/mol
LogP2.50
Rot. Bonds7

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

N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylpropane-1,3-diamine (PubChem CID 66546144) has the molecular formula C22H27N9S and a molecular weight of 449.59 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-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylpropane-1,3-diamine
PubChem CID66546144
Molecular FormulaC22H27N9S
Molecular Weight449.59 g/mol
Exact Mass449.21
IUPAC NameN-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylpropane-1,3-diamine
SMILESCN1CCN(c2nccn3c(-c4ccnc(NC(CCN)c5ccsc5)n4)cnc23)CC1
InChIInChI=1S/C22H27N9S/c1-29-9-11-30(12-10-29)20-21-26-14-19(31(21)8-7-24-20)18-3-6-25-22(28-18)27-17(2-5-23)16-4-13-32-15-16/h3-4,6-8,13-15,17H,2,5,9-12,23H2,1H3,(H,25,27,28)
InChIKeyQUGOGKYQIGBDNP-UHFFFAOYSA-N
XLogP2.50
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-ylpropane-1,3-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-ylpropane-1,3-diamine (CID 66546144) is N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylpropane-1,3-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-ylpropane-1,3-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-ylpropane-1,3-diamine is CN1CCN(c2nccn3c(-c4ccnc(NC(CCN)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-ylpropane-1,3-diamine?
The InChIKey is QUGOGKYQIGBDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9S/c1-29-9-11-30(12-10-29)20-21-26-14-19(31(21)8-7-24-20)18-3-6-25-22(28-18)27-17(2-5-23)16-4-13-32-15-16/h3-4,6-8,13-15,17H,2,5,9-12,23H2,1H3,(H,25,27,28).
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-ylpropane-1,3-diamine?
N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-1-thiophen-3-ylpropane-1,3-diamine has a molecular weight of 449.59 g/mol, XLogP of 2.50, 7 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-ylpropane-1,3-diamine is sourced from PubChem (CID 66546144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).