2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C24H23ClFN5O3S — CID 138609824

IUPAC2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5CCCN5C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C24H23ClFN5O3S/c1-12-5-13(25)6-15(21(12)34-19-9-27-8-16(19)26)20-22-17(28-11-29-20)7-14(35-22)10-31-23(32)18-3-2-4-30(18)24(31)33/h5-7,11,16,18-19,27H,2-4,8-10H2,1H3/t16-,18?,19+/m0/s1
InChIKeyUOSBYVJHBCFTFW-DDPXNHEPSA-N
MW516.00 g/mol
LogP3.94
Rot. Bonds5

About 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 138609824) has the molecular formula C24H23ClFN5O3S and a molecular weight of 516.00 g/mol. Its IUPAC name is 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID138609824
Molecular FormulaC24H23ClFN5O3S
Molecular Weight516.00 g/mol
Exact Mass515.12
IUPAC Name2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5CCCN5C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C24H23ClFN5O3S/c1-12-5-13(25)6-15(21(12)34-19-9-27-8-16(19)26)20-22-17(28-11-29-20)7-14(35-22)10-31-23(32)18-3-2-4-30(18)24(31)33/h5-7,11,16,18-19,27H,2-4,8-10H2,1H3/t16-,18?,19+/m0/s1
InChIKeyUOSBYVJHBCFTFW-DDPXNHEPSA-N
XLogP3.94
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 138609824) is 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5CCCN5C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F.
What is the InChIKey of 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is UOSBYVJHBCFTFW-DDPXNHEPSA-N. The full InChI is InChI=1S/C24H23ClFN5O3S/c1-12-5-13(25)6-15(21(12)34-19-9-27-8-16(19)26)20-22-17(28-11-29-20)7-14(35-22)10-31-23(32)18-3-2-4-30(18)24(31)33/h5-7,11,16,18-19,27H,2-4,8-10H2,1H3/t16-,18?,19+/m0/s1.
What are the key properties of 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 516.00 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 138609824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).