6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

C17H16ClIN4S2 — CID 170644224

IUPAC6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
SMILESN[C@@H]1CC=CC[C@H]1c1sc2c(NCc3cccs3)nc(Cl)nc2c1I
InChIInChI=1S/C17H16ClIN4S2/c18-17-22-13-12(19)14(10-5-1-2-6-11(10)20)25-15(13)16(23-17)21-8-9-4-3-7-24-9/h1-4,7,10-11H,5-6,8,20H2,(H,21,22,23)/t10-,11-/m1/s1
InChIKeyRKCAWIOAFOYDLN-GHMZBOCLSA-N
MW502.83 g/mol
LogP5.38
Rot. Bonds4

About 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 170644224) has the molecular formula C17H16ClIN4S2 and a molecular weight of 502.83 g/mol. Its IUPAC name is 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID170644224
Molecular FormulaC17H16ClIN4S2
Molecular Weight502.83 g/mol
Exact Mass501.95
IUPAC Name6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
SMILESN[C@@H]1CC=CC[C@H]1c1sc2c(NCc3cccs3)nc(Cl)nc2c1I
InChIInChI=1S/C17H16ClIN4S2/c18-17-22-13-12(19)14(10-5-1-2-6-11(10)20)25-15(13)16(23-17)21-8-9-4-3-7-24-9/h1-4,7,10-11H,5-6,8,20H2,(H,21,22,23)/t10-,11-/m1/s1
InChIKeyRKCAWIOAFOYDLN-GHMZBOCLSA-N
XLogP5.38
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.83
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2,7-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170643685
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
7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170644549
6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid
CID 175971944
(2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol
CID 170644958
2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643799
6-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 175971929
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-(thiophen-2-ylmethylamino)quinazolin-8-ol
CID 171561925
(1R,5S,6R)-6-amino-5-[3,5-dichloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol
CID 170644390
2-[(1R,2S)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644511
2-[(1R,2R)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643905

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine (CID 170644224) is 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine is N[C@@H]1CC=CC[C@H]1c1sc2c(NCc3cccs3)nc(Cl)nc2c1I.
What is the InChIKey of 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is RKCAWIOAFOYDLN-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H16ClIN4S2/c18-17-22-13-12(19)14(10-5-1-2-6-11(10)20)25-15(13)16(23-17)21-8-9-4-3-7-24-9/h1-4,7,10-11H,5-6,8,20H2,(H,21,22,23)/t10-,11-/m1/s1.
What are the key properties of 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 502.83 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170644224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).