1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

C22H29N5O4 — CID 53237048

IUPAC1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIInChI=1S/C22H29N5O4/c1-3-23-21(29)24-16-6-4-15(5-7-16)19-25-18-17(14-31-22(18,2)8-11-28)20(26-19)27-9-12-30-13-10-27/h4-7,28H,3,8-14H2,1-2H3,(H2,23,24,29)/t22-/m0/s1
InChIKeyMMRPGKGGMCYSNW-QFIPXVFZSA-N
MW427.51 g/mol
LogP2.25
Rot. Bonds6

About 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 53237048) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID53237048
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIInChI=1S/C22H29N5O4/c1-3-23-21(29)24-16-6-4-15(5-7-16)19-25-18-17(14-31-22(18,2)8-11-28)20(26-19)27-9-12-30-13-10-27/h4-7,28H,3,8-14H2,1-2H3,(H2,23,24,29)/t22-/m0/s1
InChIKeyMMRPGKGGMCYSNW-QFIPXVFZSA-N
XLogP2.25
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 53237048) is 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CCO)OC3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is MMRPGKGGMCYSNW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-3-23-21(29)24-16-6-4-15(5-7-16)19-25-18-17(14-31-22(18,2)8-11-28)20(26-19)27-9-12-30-13-10-27/h4-7,28H,3,8-14H2,1-2H3,(H2,23,24,29)/t22-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 427.51 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-morpholin-4-yl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 53237048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).