CID 170644900

C21H23B6ClN4OS — CID 170644900

IUPAC—
SMILESCC.CN.[B]C1=C([B])C([B])([B])C(c2sc3c(NCc4ccco4)nc(Cl)nc3c2C)CC1([B])[B]
InChIInChI=1S/C18H12B6ClN3OS.C2H6.CH5N/c1-7-10-12(15(28-16(25)27-10)26-6-8-3-2-4-29-8)30-11(7)9-5-17(21,22)13(19)14(20)18(9,23)24;2*1-2/h2-4,9H,5-6H2,1H3,(H,26,27,28);1-2H3;2H2,1H3
InChIKeyQTENCUSRQCYEHC-UHFFFAOYSA-N
MW479.83 g/mol
LogP3.40
Rot. Bonds4

About CID 170644900

CID 170644900 (PubChem CID 170644900) has the molecular formula C21H23B6ClN4OS and a molecular weight of 479.83 g/mol.

Molecular Properties

Compound NameCID 170644900
PubChem CID170644900
Molecular FormulaC21H23B6ClN4OS
Molecular Weight479.83 g/mol
Exact Mass480.18
IUPAC Name—
SMILESCC.CN.[B]C1=C([B])C([B])([B])C(c2sc3c(NCc4ccco4)nc(Cl)nc3c2C)CC1([B])[B]
InChIInChI=1S/C18H12B6ClN3OS.C2H6.CH5N/c1-7-10-12(15(28-16(25)27-10)26-6-8-3-2-4-29-8)30-11(7)9-5-17(21,22)13(19)14(20)18(9,23)24;2*1-2/h2-4,9H,5-6H2,1H3,(H,26,27,28);1-2H3;2H2,1H3
InChIKeyQTENCUSRQCYEHC-UHFFFAOYSA-N
XLogP3.40
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 170644357
CID 170644357
6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2-chloro-N-(furan-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 170644582
6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-N-(furan-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 170644955
6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine
CID 170644551
2-chloro-4-N-(furan-2-ylmethyl)-6-methylpyrimidine-4,5-diamine
CID 7147199
2-chloro-6-[(2S)-2-(cyclobutylamino)propyl]-N-(furan-2-ylmethyl)-7-methylsulfanylthieno[3,2-d]pyrimidin-4-amine
CID 175321789
2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 170644513
2-chloro-7-ethenyl-N-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170644676
6-[(2S)-2-aminopropyl]-2-chloro-N-(furan-2-ylmethyl)-7-methylfuro[3,2-d]pyrimidin-4-amine
CID 177282064
6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 175971966
2-chloro-4-(furan-2-ylmethylamino)quinazolin-8-ol
CID 171561832
2-chloro-N-(furan-2-ylmethyl)-8-methyl-7H-purin-6-amine
CID 134481083

Frequently Asked Questions

What is the IUPAC name of CID 170644900?
The IUPAC name of CID 170644900 (CID 170644900) is not available.
What is the SMILES notation for CID 170644900?
The canonical SMILES for CID 170644900 is CC.CN.[B]C1=C([B])C([B])([B])C(c2sc3c(NCc4ccco4)nc(Cl)nc3c2C)CC1([B])[B].
What is the InChIKey of CID 170644900?
The InChIKey is QTENCUSRQCYEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12B6ClN3OS.C2H6.CH5N/c1-7-10-12(15(28-16(25)27-10)26-6-8-3-2-4-29-8)30-11(7)9-5-17(21,22)13(19)14(20)18(9,23)24;2*1-2/h2-4,9H,5-6H2,1H3,(H,26,27,28);1-2H3;2H2,1H3.
What are the key properties of CID 170644900?
CID 170644900 has a molecular weight of 479.83 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170644900 is sourced from PubChem (CID 170644900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).