N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride

C23H16Cl2FN4OS- — CID 56604054

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride
SMILESFc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1.[Cl-]
InChIInChI=1S/C23H16ClFN4OS.ClH/c24-17-10-16(6-7-20(17)30-12-14-3-1-4-15(25)9-14)29-23-22-19(27-13-28-23)11-21(31-22)18-5-2-8-26-18;/h1-11,13,26H,12H2,(H,27,28,29);1H/p-1
InChIKeyPEPUZAMPTKKJFX-UHFFFAOYSA-M
MW486.38 g/mol
LogP3.81
Rot. Bonds6

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride (PubChem CID 56604054) has the molecular formula C23H16Cl2FN4OS- and a molecular weight of 486.38 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride
PubChem CID56604054
Molecular FormulaC23H16Cl2FN4OS-
Molecular Weight486.38 g/mol
Exact Mass485.04
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride
SMILESFc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1.[Cl-]
InChIInChI=1S/C23H16ClFN4OS.ClH/c24-17-10-16(6-7-20(17)30-12-14-3-1-4-15(25)9-14)29-23-22-19(27-13-28-23)11-21(31-22)18-5-2-8-26-18;/h1-11,13,26H,12H2,(H,27,28,29);1H/p-1
InChIKeyPEPUZAMPTKKJFX-UHFFFAOYSA-M
XLogP3.81
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127035270
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
CID 10151977
[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
CID 127036333
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 44571449
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(4S)-4-fluoropyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 142989295
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
CID 10217834
6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 59982233
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
CID 59982228
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11466717
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 44580949
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one
CID 67358831

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride (CID 56604054) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride is Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1.[Cl-].
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride?
The InChIKey is PEPUZAMPTKKJFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16ClFN4OS.ClH/c24-17-10-16(6-7-20(17)30-12-14-3-1-4-15(25)9-14)29-23-22-19(27-13-28-23)11-21(31-22)18-5-2-8-26-18;/h1-11,13,26H,12H2,(H,27,28,29);1H/p-1.
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride has a molecular weight of 486.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride is sourced from PubChem (CID 56604054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).