ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H37N7OS — CID 145169576

IUPACethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC.Cc1nn(C(C)C2=C(c3ccc(CN4CCN(C)CC4)s3)c3ccccc3OC2)c2ncnc(N)c12
InChIInChI=1S/C27H31N7OS.C2H6/c1-17-24-26(28)29-16-30-27(24)34(31-17)18(2)21-15-35-22-7-5-4-6-20(22)25(21)23-9-8-19(36-23)14-33-12-10-32(3)11-13-33;1-2/h4-9,16,18H,10-15H2,1-3H3,(H2,28,29,30);1-2H3
InChIKeyQQGCKYGZDGATGX-UHFFFAOYSA-N
MW531.73 g/mol
LogP5.01
Rot. Bonds5

About ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 145169576) has the molecular formula C29H37N7OS and a molecular weight of 531.73 g/mol. Its IUPAC name is ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID145169576
Molecular FormulaC29H37N7OS
Molecular Weight531.73 g/mol
Exact Mass531.28
IUPAC Nameethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC.Cc1nn(C(C)C2=C(c3ccc(CN4CCN(C)CC4)s3)c3ccccc3OC2)c2ncnc(N)c12
InChIInChI=1S/C27H31N7OS.C2H6/c1-17-24-26(28)29-16-30-27(24)34(31-17)18(2)21-15-35-22-7-5-4-6-20(22)25(21)23-9-8-19(36-23)14-33-12-10-32(3)11-13-33;1-2/h4-9,16,18H,10-15H2,1-3H3,(H2,28,29,30);1-2H3
InChIKeyQQGCKYGZDGATGX-UHFFFAOYSA-N
XLogP5.01
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 145169576) is ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC.Cc1nn(C(C)C2=C(c3ccc(CN4CCN(C)CC4)s3)c3ccccc3OC2)c2ncnc(N)c12.
What is the InChIKey of ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QQGCKYGZDGATGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS.C2H6/c1-17-24-26(28)29-16-30-27(24)34(31-17)18(2)21-15-35-22-7-5-4-6-20(22)25(21)23-9-8-19(36-23)14-33-12-10-32(3)11-13-33;1-2/h4-9,16,18H,10-15H2,1-3H3,(H2,28,29,30);1-2H3.
What are the key properties of ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 531.73 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 145169576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).