1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea

C26H35N5O3S — CID 143741410

IUPAC1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(SC4CC4)CCCC3)n2)cc1
InChIInChI=1S/C26H35N5O3S/c32-15-3-12-27-25(33)28-20-6-4-19(5-7-20)24-29-22(18-23(30-24)31-13-16-34-17-14-31)26(10-1-2-11-26)35-21-8-9-21/h4-7,18,21,32H,1-3,8-17H2,(H2,27,28,33)
InChIKeyZGIOZEGRMFPVID-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.15
Rot. Bonds9

About 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea

1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea (PubChem CID 143741410) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
PubChem CID143741410
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(SC4CC4)CCCC3)n2)cc1
InChIInChI=1S/C26H35N5O3S/c32-15-3-12-27-25(33)28-20-6-4-19(5-7-20)24-29-22(18-23(30-24)31-13-16-34-17-14-31)26(10-1-2-11-26)35-21-8-9-21/h4-7,18,21,32H,1-3,8-17H2,(H2,27,28,33)
InChIKeyZGIOZEGRMFPVID-UHFFFAOYSA-N
XLogP4.15
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 174618802
[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium
CID 163673929
1-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302
5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]pyridin-2-amine
CID 143742055
1-methyl-3-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143741375
1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea
CID 143741721
[1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid
CID 175375272
1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea
CID 143741386
1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271418
1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 174603803
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
1-(2-hydroxyethyl)-3-[4-[4-[2-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143742041

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea (CID 143741410) is 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea is O=C(NCCCO)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(SC4CC4)CCCC3)n2)cc1.
What is the InChIKey of 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
The InChIKey is ZGIOZEGRMFPVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c32-15-3-12-27-25(33)28-20-6-4-19(5-7-20)24-29-22(18-23(30-24)31-13-16-34-17-14-31)26(10-1-2-11-26)35-21-8-9-21/h4-7,18,21,32H,1-3,8-17H2,(H2,27,28,33).
What are the key properties of 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea has a molecular weight of 497.67 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 143741410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).