6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine

C27H43N9OS — CID 147017559

IUPAC6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCc1nsc2nc(NC(=CN)/C=N/C3CCOCC3)nc(NC3CCC(N4CCN(C(C)C)CC4)CC3)c12
InChIInChI=1S/C27H43N9OS/c1-18(2)35-10-12-36(13-11-35)23-6-4-21(5-7-23)30-25-24-19(3)34-38-26(24)33-27(32-25)31-22(16-28)17-29-20-8-14-37-15-9-20/h16-18,20-21,23H,4-15,28H2,1-3H3,(H2,30,31,32,33)/b22-16?,29-17+
InChIKeyBSDPOYNWDQGVIM-BRAFJSKTSA-N
MW541.77 g/mol
LogP3.61
Rot. Bonds8

About 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine

6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 147017559) has the molecular formula C27H43N9OS and a molecular weight of 541.77 g/mol. Its IUPAC name is 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID147017559
Molecular FormulaC27H43N9OS
Molecular Weight541.77 g/mol
Exact Mass541.33
IUPAC Name6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCc1nsc2nc(NC(=CN)/C=N/C3CCOCC3)nc(NC3CCC(N4CCN(C(C)C)CC4)CC3)c12
InChIInChI=1S/C27H43N9OS/c1-18(2)35-10-12-36(13-11-35)23-6-4-21(5-7-23)30-25-24-19(3)34-38-26(24)33-27(32-25)31-22(16-28)17-29-20-8-14-37-15-9-20/h16-18,20-21,23H,4-15,28H2,1-3H3,(H2,30,31,32,33)/b22-16?,29-17+
InChIKeyBSDPOYNWDQGVIM-BRAFJSKTSA-N
XLogP3.61
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.77
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine (CID 147017559) is 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine is Cc1nsc2nc(NC(=CN)/C=N/C3CCOCC3)nc(NC3CCC(N4CCN(C(C)C)CC4)CC3)c12.
What is the InChIKey of 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is BSDPOYNWDQGVIM-BRAFJSKTSA-N. The full InChI is InChI=1S/C27H43N9OS/c1-18(2)35-10-12-36(13-11-35)23-6-4-21(5-7-23)30-25-24-19(3)34-38-26(24)33-27(32-25)31-22(16-28)17-29-20-8-14-37-15-9-20/h16-18,20-21,23H,4-15,28H2,1-3H3,(H2,30,31,32,33)/b22-16?,29-17+.
What are the key properties of 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine?
6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 541.77 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 147017559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).