1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C25H33N5O3 — CID 53237046

IUPAC1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC2CC2)OC3)cc1
InChIInChI=1S/C25H33N5O3/c1-4-26-24(31)27-19-9-7-18(8-10-19)22-28-21-20(15-33-25(21,3)13-17-5-6-17)23(29-22)30-11-12-32-14-16(30)2/h7-10,16-17H,4-6,11-15H2,1-3H3,(H2,26,27,31)/t16-,25+/m0/s1
InChIKeyXTXABAFHFAKGDD-IVCQMTBJSA-N
MW451.57 g/mol
LogP4.06
Rot. Bonds6

About 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 53237046) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
PubChem CID53237046
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC2CC2)OC3)cc1
InChIInChI=1S/C25H33N5O3/c1-4-26-24(31)27-19-9-7-18(8-10-19)22-28-21-20(15-33-25(21,3)13-17-5-6-17)23(29-22)30-11-12-32-14-16(30)2/h7-10,16-17H,4-6,11-15H2,1-3H3,(H2,26,27,31)/t16-,25+/m0/s1
InChIKeyXTXABAFHFAKGDD-IVCQMTBJSA-N
XLogP4.06
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 53237046) is 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC2CC2)OC3)cc1.
What is the InChIKey of 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The InChIKey is XTXABAFHFAKGDD-IVCQMTBJSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-4-26-24(31)27-19-9-7-18(8-10-19)22-28-21-20(15-33-25(21,3)13-17-5-6-17)23(29-22)30-11-12-32-14-16(30)2/h7-10,16-17H,4-6,11-15H2,1-3H3,(H2,26,27,31)/t16-,25+/m0/s1.
What are the key properties of 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 451.57 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7R)-7-(cyclopropylmethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 53237046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).