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

C23H26ClN9 — CID 66546336

IUPAC1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine
SMILESCN1CCN(c2nccn3c(-c4ccnc(NC(CN)c5cccc(Cl)c5)n4)cnc23)CC1
InChIInChI=1S/C23H26ClN9/c1-31-9-11-32(12-10-31)21-22-28-15-20(33(22)8-7-26-21)18-5-6-27-23(29-18)30-19(14-25)16-3-2-4-17(24)13-16/h2-8,13,15,19H,9-12,14,25H2,1H3,(H,27,29,30)
InChIKeyMQNQQDGDRBRGKE-UHFFFAOYSA-N
MW463.98 g/mol
LogP2.70
Rot. Bonds6

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

1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 66546336) has the molecular formula C23H26ClN9 and a molecular weight of 463.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID66546336
Molecular FormulaC23H26ClN9
Molecular Weight463.98 g/mol
Exact Mass463.20
IUPAC Name1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine
SMILESCN1CCN(c2nccn3c(-c4ccnc(NC(CN)c5cccc(Cl)c5)n4)cnc23)CC1
InChIInChI=1S/C23H26ClN9/c1-31-9-11-32(12-10-31)21-22-28-15-20(33(22)8-7-26-21)18-5-6-27-23(29-18)30-19(14-25)16-3-2-4-17(24)13-16/h2-8,13,15,19H,9-12,14,25H2,1H3,(H,27,29,30)
InChIKeyMQNQQDGDRBRGKE-UHFFFAOYSA-N
XLogP2.70
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.98
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of 1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine (CID 66546336) is 1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine is CN1CCN(c2nccn3c(-c4ccnc(NC(CN)c5cccc(Cl)c5)n4)cnc23)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is MQNQQDGDRBRGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN9/c1-31-9-11-32(12-10-31)21-22-28-15-20(33(22)8-7-26-21)18-5-6-27-23(29-18)30-19(14-25)16-3-2-4-17(24)13-16/h2-8,13,15,19H,9-12,14,25H2,1H3,(H,27,29,30).
What are the key properties of 1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine?
1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 463.98 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 66546336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).