7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine

C29H42N10O2 — CID 71111903

IUPAC7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine
SMILESCN1CCN(c2nc3nc(-c4ccccc4)nc(NCCN4CCOCC4)c3nc2NCCN2CCOCC2)CC1
InChIInChI=1S/C29H42N10O2/c1-36-11-13-39(14-12-36)29-28(31-8-10-38-17-21-41-22-18-38)32-24-26(30-7-9-37-15-19-40-20-16-37)33-25(34-27(24)35-29)23-5-3-2-4-6-23/h2-6H,7-22H2,1H3,(H,31,32)(H,30,33,34,35)
InChIKeySZDGNARMHHMDJH-UHFFFAOYSA-N
MW562.72 g/mol
LogP1.33
Rot. Bonds10

About 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine

7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine (PubChem CID 71111903) has the molecular formula C29H42N10O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine
PubChem CID71111903
Molecular FormulaC29H42N10O2
Molecular Weight562.72 g/mol
Exact Mass562.35
IUPAC Name7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine
SMILESCN1CCN(c2nc3nc(-c4ccccc4)nc(NCCN4CCOCC4)c3nc2NCCN2CCOCC2)CC1
InChIInChI=1S/C29H42N10O2/c1-36-11-13-39(14-12-36)29-28(31-8-10-38-17-21-41-22-18-38)32-24-26(30-7-9-37-15-19-40-20-16-37)33-25(34-27(24)35-29)23-5-3-2-4-6-23/h2-6H,7-22H2,1H3,(H,31,32)(H,30,33,34,35)
InChIKeySZDGNARMHHMDJH-UHFFFAOYSA-N
XLogP1.33
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

4,7-Pteridinediamine, 6-chloro-N(sup 4),N(sup 4)-dimethyl-N(sup 7)-(phenylmethyl)-2-(1-piperazinyl)-
CID 3024655
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 6g
CID 5328348
2-{[4,8-Bis(benzylamino)-6-[(2-hydroxyethyl)amino]pyrimido[5,4-d][1,3]diazin-2-yl]amino}ethan-1-ol
CID 11826662
2-(1-{[2-(2-Aminopyrimidin-5-Yl)-4-(Morpholin-4-Yl)pyrido[3,2-D]pyrimidin-6-Yl]methyl}piperidin-4-Yl)propan-2-Ol
CID 53378053
2-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 1091839
N-(2-(4-Morpholinyl)ethyl)-2-phenyl-4-quinazolinamine
CID 675240
2-{[4,8-Bis(benzylamino)-6-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d][1,3]diazin-2-yl](2-hydroxyethyl)amino}ethan-1-ol
CID 350875
4-N-(3-methylphenyl)-6-N-[2-(morpholin-4-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328378
4-N-(3-methylphenyl)-6-N-[3-(morpholin-4-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328379
N~4~-[4-(Morpholin-4-Yl)phenyl]-N~6~-(Pyridin-3-Ylmethyl)pyrido[3,2-D]pyrimidine-4,6-Diamine
CID 73386687
1-[4-(4-Morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-phenylurea
CID 137653212
2-N-(2,4-difluorophenyl)-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145971580

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine (CID 71111903) is 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine is CN1CCN(c2nc3nc(-c4ccccc4)nc(NCCN4CCOCC4)c3nc2NCCN2CCOCC2)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine?
The InChIKey is SZDGNARMHHMDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N10O2/c1-36-11-13-39(14-12-36)29-28(31-8-10-38-17-21-41-22-18-38)32-24-26(30-7-9-37-15-19-40-20-16-37)33-25(34-27(24)35-29)23-5-3-2-4-6-23/h2-6H,7-22H2,1H3,(H,31,32)(H,30,33,34,35).
What are the key properties of 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine?
7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine has a molecular weight of 562.72 g/mol, XLogP of 1.33, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpteridine-4,6-diamine is sourced from PubChem (CID 71111903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).