1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea

C26H27N5O3 — CID 5329814

IUPAC1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C26H27N5O3/c1-33-20-13-9-17(10-14-20)23-21(22-24(27)28-15-29-25(22)34-23)16-7-11-19(12-8-16)31-26(32)30-18-5-3-2-4-6-18/h7-15,18H,2-6H2,1H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyCQCCNBVEDUYZMC-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.60
Rot. Bonds5

About 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea

1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea (PubChem CID 5329814) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea
PubChem CID5329814
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C26H27N5O3/c1-33-20-13-9-17(10-14-20)23-21(22-24(27)28-15-29-25(22)34-23)16-7-11-19(12-8-16)31-26(32)30-18-5-3-2-4-6-18/h7-15,18H,2-6H2,1H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyCQCCNBVEDUYZMC-UHFFFAOYSA-N
XLogP5.60
TPSA115.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea (CID 5329814) is 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea is COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)NC3CCCCC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea?
The InChIKey is CQCCNBVEDUYZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-33-20-13-9-17(10-14-20)23-21(22-24(27)28-15-29-25(22)34-23)16-7-11-19(12-8-16)31-26(32)30-18-5-3-2-4-6-18/h7-15,18H,2-6H2,1H3,(H2,27,28,29)(H2,30,31,32).
What are the key properties of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea?
1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea has a molecular weight of 457.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-cyclohexylurea is sourced from PubChem (CID 5329814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).