1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea

C22H29N5O4S — CID 121408558

IUPAC1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CS(O)(O)C2C
InChIInChI=1S/C22H29N5O4S/c1-13-11-31-10-9-27(13)21-18-12-32(29,30)14(2)19(18)25-20(26-21)15-3-5-16(6-4-15)23-22(28)24-17-7-8-17/h3-6,13-14,17,29-30H,7-12H2,1-2H3,(H2,23,24,28)
InChIKeyNMLVVKLGAWRVHV-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.98
Rot. Bonds4

About 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea

1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 121408558) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID121408558
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CS(O)(O)C2C
InChIInChI=1S/C22H29N5O4S/c1-13-11-31-10-9-27(13)21-18-12-32(29,30)14(2)19(18)25-20(26-21)15-3-5-16(6-4-15)23-22(28)24-17-7-8-17/h3-6,13-14,17,29-30H,7-12H2,1-2H3,(H2,23,24,28)
InChIKeyNMLVVKLGAWRVHV-UHFFFAOYSA-N
XLogP3.98
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 71548515
1-cyclopropyl-3-[4-[6,6-dihydroxy-5-methyl-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 121408567
1-cyclopropyl-3-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 71547865
1-cyclopropyl-3-[4-[5-methyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 78107357
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133
1-[4-[7,7-dimethyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-5H-thieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(oxetan-3-yl)urea
CID 78107317
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44816976
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912799
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912975
1-cyclopropyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 66688516
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 78107134

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 121408558) is 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CS(O)(O)C2C.
What is the InChIKey of 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is NMLVVKLGAWRVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-13-11-31-10-9-27(13)21-18-12-32(29,30)14(2)19(18)25-20(26-21)15-3-5-16(6-4-15)23-22(28)24-17-7-8-17/h3-6,13-14,17,29-30H,7-12H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 459.57 g/mol, XLogP of 3.98, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 121408558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).