1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea

C26H29N7OS — CID 6540010

IUPAC1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCN(C)CC4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C26H29N7OS/c1-17-4-3-5-20(14-17)31-26(34)30-19-8-6-18(7-9-19)22-21(15-33-12-10-32(2)11-13-33)35-25-23(22)24(27)28-16-29-25/h3-9,14,16H,10-13,15H2,1-2H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyPHWICBBDBJYOQR-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.64
Rot. Bonds5

About 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 6540010) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID6540010
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCN(C)CC4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C26H29N7OS/c1-17-4-3-5-20(14-17)31-26(34)30-19-8-6-18(7-9-19)22-21(15-33-12-10-32(2)11-13-33)35-25-23(22)24(27)28-16-29-25/h3-9,14,16H,10-13,15H2,1-2H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyPHWICBBDBJYOQR-UHFFFAOYSA-N
XLogP4.64
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (CID 6540010) is 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCN(C)CC4)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is PHWICBBDBJYOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-17-4-3-5-20(14-17)31-26(34)30-19-8-6-18(7-9-19)22-21(15-33-12-10-32(2)11-13-33)35-25-23(22)24(27)28-16-29-25/h3-9,14,16H,10-13,15H2,1-2H3,(H2,27,28,29)(H2,30,31,34).
What are the key properties of 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 487.63 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).