6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine

C25H43ClN12 — CID 118892615

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine
SMILESCN1CCN(CCNc2nc3nc(N4CCN(C)CC4)nc(NCCN4CCN(C)CC4)c3nc2Cl)CC1
InChIInChI=1S/C25H43ClN12/c1-33-8-14-36(15-9-33)6-4-27-22-20-23(32-25(31-22)38-18-12-35(3)13-19-38)30-24(21(26)29-20)28-5-7-37-16-10-34(2)11-17-37/h4-19H2,1-3H3,(H2,27,28,30,31,32)
InChIKeyGKJVIJIYIDLSGB-UHFFFAOYSA-N
MW547.16 g/mol
LogP0.14
Rot. Bonds9

About 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine

6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine (PubChem CID 118892615) has the molecular formula C25H43ClN12 and a molecular weight of 547.16 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine
PubChem CID118892615
Molecular FormulaC25H43ClN12
Molecular Weight547.16 g/mol
Exact Mass546.34
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine
SMILESCN1CCN(CCNc2nc3nc(N4CCN(C)CC4)nc(NCCN4CCN(C)CC4)c3nc2Cl)CC1
InChIInChI=1S/C25H43ClN12/c1-33-8-14-36(15-9-33)6-4-27-22-20-23(32-25(31-22)38-18-12-35(3)13-19-38)30-24(21(26)29-20)28-5-7-37-16-10-34(2)11-17-37/h4-19H2,1-3H3,(H2,27,28,30,31,32)
InChIKeyGKJVIJIYIDLSGB-UHFFFAOYSA-N
XLogP0.14
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.16
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

6-chloro-2-methyl-4-N,7-N-bis(2-morpholin-4-ylethyl)pteridine-4,7-diamine;6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis(2-morpholin-4-ylethyl)pteridine-4,7-diamine;2,6-dichloro-4-N,7-N-bis(2-morpholin-4-ylethyl)pteridine-4,7-diamine;2,4,6,7-tetrachloropteridine
CID 157204411
2,6-dichloro-4-N,7-N-bis(2-morpholin-4-ylethyl)pteridine-4,7-diamine
CID 118892550
6-chloro-2-methyl-4-N,7-N-bis(2-morpholin-4-ylethyl)pteridine-4,7-diamine;ethane
CID 145022023
6-chloro-2-methylsulfinyl-4-N,7-N-bis(2-morpholin-4-ylethyl)pteridine-4,7-diamine
CID 118892576
6,7-dichloro-2-methylsulfonyl-N-(2-piperidin-1-ylethyl)pteridin-4-amine
CID 130466479
2-[[6-chloro-2-(4-methylpiperazin-1-yl)-7,8-dihydroquinazolin-4-yl]amino]ethanesulfonamide
CID 53258237
N-benzyl-N'-[2-(4-methylpiperazin-1-yl)pteridin-4-yl]ethane-1,2-diamine
CID 71478220
2-chloro-6-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine
CID 106192920
5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine
CID 105369215
7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine
CID 71111903
6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine
CID 89282848
2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide
CID 157027127

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine (CID 118892615) is 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine is CN1CCN(CCNc2nc3nc(N4CCN(C)CC4)nc(NCCN4CCN(C)CC4)c3nc2Cl)CC1.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine?
The InChIKey is GKJVIJIYIDLSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43ClN12/c1-33-8-14-36(15-9-33)6-4-27-22-20-23(32-25(31-22)38-18-12-35(3)13-19-38)30-24(21(26)29-20)28-5-7-37-16-10-34(2)11-17-37/h4-19H2,1-3H3,(H2,27,28,30,31,32).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine?
6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine has a molecular weight of 547.16 g/mol, XLogP of 0.14, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylpiperazin-1-yl)-4-N,7-N-bis[2-(4-methylpiperazin-1-yl)ethyl]pteridine-4,7-diamine is sourced from PubChem (CID 118892615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).