5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine

C58H57N11OS2 — CID 123312522

IUPAC5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine
SMILESCc1ccc(OC(C)CC(Nc2nc(-c3ccncc3)nc3c(-c4cccnc4C)c(C)sc23)C(N)Cc2ccccc2)c(-c2c(C)sc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1
InChIInChI=1S/C58H57N11OS2/c1-34-18-19-48(45(29-34)50-38(5)71-53-52(50)67-55(41-20-25-61-26-21-41)68-57(53)64-33-43(59)31-39-13-8-6-9-14-39)70-35(2)30-47(46(60)32-40-15-10-7-11-16-40)65-58-54-51(66-56(69-58)42-22-27-62-28-23-42)49(37(4)72-54)44-17-12-24-63-36(44)3/h6-29,35,43,46-47H,30-33,59-60H2,1-5H3,(H,64,67,68)(H,65,66,69)
InChIKeyASDFUTSQSCMSOH-UHFFFAOYSA-N
MW988.30 g/mol
LogP11.97
Rot. Bonds18

About 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine

5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine (PubChem CID 123312522) has the molecular formula C58H57N11OS2 and a molecular weight of 988.30 g/mol. Its IUPAC name is 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine.

Molecular Properties

Compound Name5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine
PubChem CID123312522
Molecular FormulaC58H57N11OS2
Molecular Weight988.30 g/mol
Exact Mass987.42
IUPAC Name5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine
SMILESCc1ccc(OC(C)CC(Nc2nc(-c3ccncc3)nc3c(-c4cccnc4C)c(C)sc23)C(N)Cc2ccccc2)c(-c2c(C)sc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1
InChIInChI=1S/C58H57N11OS2/c1-34-18-19-48(45(29-34)50-38(5)71-53-52(50)67-55(41-20-25-61-26-21-41)68-57(53)64-33-43(59)31-39-13-8-6-9-14-39)70-35(2)30-47(46(60)32-40-15-10-7-11-16-40)65-58-54-51(66-56(69-58)42-22-27-62-28-23-42)49(37(4)72-54)44-17-12-24-63-36(44)3/h6-29,35,43,46-47H,30-33,59-60H2,1-5H3,(H,64,67,68)(H,65,66,69)
InChIKeyASDFUTSQSCMSOH-UHFFFAOYSA-N
XLogP11.97
TPSA175.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.30
LogP ≤ 511.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine with MolForge

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Related Compounds

(E)-3-[3,5-dimethyl-4-[2-[[1-(4-pyridylmethyl)-4-piperidyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-phenyl]prop-2-enenitrile
CID 129909771
N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)thieno[3,2-d]pyrimidin-2-amine
CID 129907933
(E)-3-[3,5-dimethyl-4-[2-[[1-(3-pyridylmethyl)-4-piperidyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-phenyl]prop-2-enenitrile
CID 129909427
(E)-3-[3,5-dimethyl-4-[2-[[1-(2-pyridylmethyl)-4-piperidyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-phenyl]prop-2-enenitrile
CID 129909772
6-(4-methoxyphenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 17560474
(2S)-1-N-[7-(5-fluoro-2-propan-2-yloxyphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596445
(2S)-1-N-[6-methyl-7-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596449
(2S)-1-N-[7-(3-methoxy-4-pyridinyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596469
(2S)-1-N-[7-(5-chloro-2-propan-2-yloxyphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596476
(2S)-1-N-[7-(5-tert-butyl-2-methoxyphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596477
(2S)-1-N-[7-(4-methoxy-3-pyridinyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596529
(2S)-1-N-[7-(2-chloro-6-methoxyphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596537

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine?
The IUPAC name of 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine (CID 123312522) is 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine.
What is the SMILES notation for 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine?
The canonical SMILES for 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine is Cc1ccc(OC(C)CC(Nc2nc(-c3ccncc3)nc3c(-c4cccnc4C)c(C)sc23)C(N)Cc2ccccc2)c(-c2c(C)sc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1.
What is the InChIKey of 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine?
The InChIKey is ASDFUTSQSCMSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N11OS2/c1-34-18-19-48(45(29-34)50-38(5)71-53-52(50)67-55(41-20-25-61-26-21-41)68-57(53)64-33-43(59)31-39-13-8-6-9-14-39)70-35(2)30-47(46(60)32-40-15-10-7-11-16-40)65-58-54-51(66-56(69-58)42-22-27-62-28-23-42)49(37(4)72-54)44-17-12-24-63-36(44)3/h6-29,35,43,46-47H,30-33,59-60H2,1-5H3,(H,64,67,68)(H,65,66,69).
What are the key properties of 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine?
5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine has a molecular weight of 988.30 g/mol, XLogP of 11.97, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-amino-3-phenylpropyl)amino]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-4-methylphenoxy]-3-N-[6-methyl-7-(2-methyl-3-pyridinyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-1-phenylhexane-2,3-diamine is sourced from PubChem (CID 123312522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).